SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b305177d/inputs/seq.fa: 2 curr_seq: _UUGUUCAUGGGUACAGUUGUG_ curr_seq: _CAACUGUACCCAUGAACAAGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUGUUCAUGGGUACAGUUGUG chainId: B, chainSeq: CAACUGUACCCAUGAACAAGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -103.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115890 (E_RNA) where: Base-Base interactions energy: -3.175 where: short stacking energy: -3.175 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -227.536578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.536578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.536578 (E_RNA) where: Base-Base interactions energy: -98.263 where: short stacking energy: -87.488 Base-Backbone interact. energy: -1.906 local terms energy: -127.368339 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -232.465174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.465174 (E_RNA) where: Base-Base interactions energy: -103.779 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.056 local terms energy: -128.630012 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -29.041 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -245.117026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.117026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.117026 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -83.606 Base-Backbone interact. energy: 1.319 local terms energy: -109.087993 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -188.936830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.936830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.936830 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.243 local terms energy: -112.637244 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -180.027410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.027410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.027410 (E_RNA) where: Base-Base interactions energy: -76.630 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.132 local terms energy: -103.776306 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -160.812178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.812178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.812178 (E_RNA) where: Base-Base interactions energy: -60.278 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.276 local terms energy: -100.258681 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -155.778675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.778675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.778675 (E_RNA) where: Base-Base interactions energy: -54.522 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.098 local terms energy: -101.158278 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -147.964843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.964843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.964843 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.055 local terms energy: -94.108993 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -134.860874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.860874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.860874 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -39.916 Base-Backbone interact. energy: -0.360 local terms energy: -84.359405 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: 1.583 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -139.763496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.763496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.763496 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -42.095 Base-Backbone interact. energy: -0.210 local terms energy: -97.458601 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -3.535 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -262.867800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.867800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.867800 (E_RNA) where: Base-Base interactions energy: -126.201 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.029 local terms energy: -136.637663 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -330.431702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431702 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -88.267 Base-Backbone interact. energy: 0.283 local terms energy: -124.411316 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -239.516458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.516458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516458 (E_RNA) where: Base-Base interactions energy: -120.360 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.027 local terms energy: -119.129253 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -210.939110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.939110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.939110 (E_RNA) where: Base-Base interactions energy: -110.456 where: short stacking energy: -58.218 Base-Backbone interact. energy: -0.478 local terms energy: -100.004672 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -170.821359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.821359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.821359 (E_RNA) where: Base-Base interactions energy: -77.828 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.294 local terms energy: -92.698839 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -164.699693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.699693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.699693 (E_RNA) where: Base-Base interactions energy: -71.994 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.535 local terms energy: -92.171442 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -5.630 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -215.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.236390 (E_RNA) where: Base-Base interactions energy: -115.419 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.161 local terms energy: -99.655958 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -145.053708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.053708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.053708 (E_RNA) where: Base-Base interactions energy: -51.316 where: short stacking energy: -44.422 Base-Backbone interact. energy: 1.014 local terms energy: -94.751848 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -125.785014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.785014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.785014 (E_RNA) where: Base-Base interactions energy: -43.266 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.288 local terms energy: -82.231378 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: 6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -122.848440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.848440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.848440 (E_RNA) where: Base-Base interactions energy: -50.120 where: short stacking energy: -27.447 Base-Backbone interact. energy: -0.616 local terms energy: -72.112501 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: 3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -400.937440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.937440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.937440 (E_RNA) where: Base-Base interactions energy: -268.875 where: short stacking energy: -115.714 Base-Backbone interact. energy: -1.327 local terms energy: -130.735253 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -28.486 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -249.364907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.364907 (E_RNA) where: Base-Base interactions energy: -110.151 where: short stacking energy: -106.933 Base-Backbone interact. energy: -0.224 local terms energy: -138.989463 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -243.213555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.213555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.213555 (E_RNA) where: Base-Base interactions energy: -117.118 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.427 local terms energy: -125.668496 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -265.689240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.689240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.689240 (E_RNA) where: Base-Base interactions energy: -143.948 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.611 local terms energy: -121.129343 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.417 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -174.429753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.429753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.429753 (E_RNA) where: Base-Base interactions energy: -84.533 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.312 local terms energy: -89.584542 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -175.757629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.757629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.757629 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.918 local terms energy: -94.652500 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -6.069 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -202.676296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.676296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.676296 (E_RNA) where: Base-Base interactions energy: -117.123 where: short stacking energy: -65.772 Base-Backbone interact. energy: -0.444 local terms energy: -85.109379 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -0.599 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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -142.672741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.672741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.672741 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.464 local terms energy: -88.344367 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.290926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.290926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.290926 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.240 local terms energy: -81.293804 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -121.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.741620 (E_RNA) where: Base-Base interactions energy: -36.730 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.329 local terms energy: -84.682855 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -438.346623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.346623 (E_RNA) where: Base-Base interactions energy: -307.677 where: short stacking energy: -125.965 Base-Backbone interact. energy: -1.105 local terms energy: -129.564908 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -261.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278597 (E_RNA) where: Base-Base interactions energy: -141.746 where: short stacking energy: -95.236 Base-Backbone interact. energy: 4.234 local terms energy: -123.766602 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.582 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -216.217355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.217355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.217355 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.112 local terms energy: -119.881678 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.364 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -341.945337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.945337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.945337 (E_RNA) where: Base-Base interactions energy: -208.263 where: short stacking energy: -102.949 Base-Backbone interact. energy: 0.056 local terms energy: -133.738131 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -251.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425785 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.931 local terms energy: -107.846272 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -225.714486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.714486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.714486 (E_RNA) where: Base-Base interactions energy: -115.410 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.218 local terms energy: -110.086678 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -160.782567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.782567 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -43.679 Base-Backbone interact. energy: -1.411 local terms energy: -88.896647 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -216.410828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.410828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.410828 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.737 local terms energy: -83.681805 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -153.247847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.247847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.247847 (E_RNA) where: Base-Base interactions energy: -56.681 where: short stacking energy: -51.585 Base-Backbone interact. energy: -0.955 local terms energy: -96.728759 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -133.267007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.267007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.267007 (E_RNA) where: Base-Base interactions energy: -57.883 where: short stacking energy: -37.369 Base-Backbone interact. energy: 1.009 local terms energy: -76.392906 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -4.148 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.103240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.103240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103240 (E_RNA) where: Base-Base interactions energy: -328.098 where: short stacking energy: -139.074 Base-Backbone interact. energy: -1.511 local terms energy: -129.494624 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -277.253128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.253128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.253128 (E_RNA) where: Base-Base interactions energy: -160.055 where: short stacking energy: -67.073 Base-Backbone interact. energy: 0.476 local terms energy: -118.456771 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -368.589428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.589428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.589428 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -106.336 Base-Backbone interact. energy: 0.405 local terms energy: -125.994119 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -30.405 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -210.558317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.558317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.558317 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -72.736 Base-Backbone interact. energy: 0.444 local terms energy: -112.345303 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -237.868737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.868737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.868737 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -74.408 Base-Backbone interact. energy: -0.411 local terms energy: -104.934069 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -256.497870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.497870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.497870 (E_RNA) where: Base-Base interactions energy: -145.824 where: short stacking energy: -74.776 Base-Backbone interact. energy: 0.851 local terms energy: -111.525161 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -277.070226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.070226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.070226 (E_RNA) where: Base-Base interactions energy: -174.461 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.337 local terms energy: -102.272227 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -7.770 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -157.178145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.178145 (E_RNA) where: Base-Base interactions energy: -62.008 where: short stacking energy: -50.532 Base-Backbone interact. energy: 1.295 local terms energy: -96.464571 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -7.387 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -151.351067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.351067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.351067 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -39.745 Base-Backbone interact. energy: -0.054 local terms energy: -85.378560 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -0.497 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -124.572884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.572884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.572884 (E_RNA) where: Base-Base interactions energy: -35.296 where: short stacking energy: -35.180 Base-Backbone interact. energy: 0.013 local terms energy: -89.289742 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -456.302974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.302974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.302974 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -129.444 Base-Backbone interact. energy: -1.077 local terms energy: -138.209503 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -382.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.864974 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -112.803 Base-Backbone interact. energy: -1.439 local terms energy: -132.363006 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -297.392097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.392097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.392097 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -80.971 Base-Backbone interact. energy: 0.490 local terms energy: -124.084688 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -244.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.802794 (E_RNA) where: Base-Base interactions energy: -151.752 where: short stacking energy: -83.877 Base-Backbone interact. energy: 2.806 local terms energy: -95.856618 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -254.902757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.902757 (E_RNA) where: Base-Base interactions energy: -143.210 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.717 local terms energy: -110.975947 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -300.748250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.748250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.748250 (E_RNA) where: Base-Base interactions energy: -163.445 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.756 local terms energy: -136.547008 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -255.945242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.945242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.945242 (E_RNA) where: Base-Base interactions energy: -159.482 where: short stacking energy: -59.204 Base-Backbone interact. energy: 0.072 local terms energy: -96.534978 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -211.808261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.808261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.808261 (E_RNA) where: Base-Base interactions energy: -115.663 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.142 local terms energy: -96.003081 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -7.273 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -126.240390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.240390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.240390 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -27.801 Base-Backbone interact. energy: 0.517 local terms energy: -86.699996 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -120.715663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.715663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.715663 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -22.064 Base-Backbone interact. energy: -1.425 local terms energy: -76.727029 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -464.649936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.649936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.649936 (E_RNA) where: Base-Base interactions energy: -327.811 where: short stacking energy: -132.442 Base-Backbone interact. energy: -1.077 local terms energy: -135.761894 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -389.969960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.969960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.969960 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -107.986 Base-Backbone interact. energy: -1.408 local terms energy: -140.047517 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -31.373 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -291.241570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.241570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.241570 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.614 local terms energy: -112.851729 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -15.887 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -292.166276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166276 (E_RNA) where: Base-Base interactions energy: -184.764 where: short stacking energy: -82.596 Base-Backbone interact. energy: 0.432 local terms energy: -107.833705 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -358.616795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.616795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.616795 (E_RNA) where: Base-Base interactions energy: -238.971 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.925 local terms energy: -118.720538 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -222.501133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.501133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.501133 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.436 local terms energy: -96.970444 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -240.562838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.562838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.562838 (E_RNA) where: Base-Base interactions energy: -141.131 where: short stacking energy: -78.004 Base-Backbone interact. energy: 0.023 local terms energy: -99.455730 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -171.713687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.713687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.713687 (E_RNA) where: Base-Base interactions energy: -82.032 where: short stacking energy: -47.425 Base-Backbone interact. energy: -0.419 local terms energy: -89.793657 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -140.797777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.797777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.797777 (E_RNA) where: Base-Base interactions energy: -53.603 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.572 local terms energy: -86.622998 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -131.067131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.067131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.067131 (E_RNA) where: Base-Base interactions energy: -55.595 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.316 local terms energy: -75.156013 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -1.520 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -463.041720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.041720 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.824 local terms energy: -144.498182 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -383.024274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024274 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.291 local terms energy: -131.700335 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -312.764029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.764029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764029 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.982 local terms energy: -119.062749 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -432.330973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.330973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.330973 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.191 local terms energy: -138.216268 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -331.968015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.968015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.968015 (E_RNA) where: Base-Base interactions energy: -210.401 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.336 local terms energy: -121.236868 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -244.833120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.833120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.833120 (E_RNA) where: Base-Base interactions energy: -136.419 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.471 local terms energy: -107.943574 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -226.926561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.926561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.926561 (E_RNA) where: Base-Base interactions energy: -126.024 where: short stacking energy: -65.400 Base-Backbone interact. energy: 0.451 local terms energy: -101.353217 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -144.736883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.736883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.736883 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -44.385 Base-Backbone interact. energy: 3.878 local terms energy: -88.210140 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -131.876684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.876684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.876684 (E_RNA) where: Base-Base interactions energy: -50.724 where: short stacking energy: -32.582 Base-Backbone interact. energy: 0.069 local terms energy: -81.222610 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: 8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -137.644991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.644991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.644991 (E_RNA) where: Base-Base interactions energy: -39.975 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.233 local terms energy: -97.437035 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -476.886512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886512 (E_RNA) where: Base-Base interactions energy: -338.182 where: short stacking energy: -128.623 Base-Backbone interact. energy: -1.335 local terms energy: -137.370142 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -33.565 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -398.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.498327 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -118.993 Base-Backbone interact. energy: -1.687 local terms energy: -139.460372 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -454.166262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.166262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.166262 (E_RNA) where: Base-Base interactions energy: -310.931 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.447 local terms energy: -142.788831 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -32.243 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: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -346.805457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.805457 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.244 local terms energy: -118.626957 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -374.700876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.700876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.700876 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.554 local terms energy: -112.489669 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -245.482300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.482300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.482300 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.179 local terms energy: -97.758120 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -182.242333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.242333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.242333 (E_RNA) where: Base-Base interactions energy: -89.385 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.652 local terms energy: -92.205738 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -142.747906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.747906 (E_RNA) where: Base-Base interactions energy: -59.196 where: short stacking energy: -39.302 Base-Backbone interact. energy: 0.042 local terms energy: -83.593900 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -1.701 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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -132.871713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.871713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.871713 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -41.328 Base-Backbone interact. energy: 2.396 local terms energy: -88.611080 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.333579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.333579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.333579 (E_RNA) where: Base-Base interactions energy: -34.872 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.996 local terms energy: -87.465006 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 2.204 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -476.480050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.480050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.480050 (E_RNA) where: Base-Base interactions energy: -346.110 where: short stacking energy: -130.196 Base-Backbone interact. energy: -2.439 local terms energy: -127.931192 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -34.405 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -482.912038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.912038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912038 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.003 local terms energy: -147.182184 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -381.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207484 (E_RNA) where: Base-Base interactions energy: -244.517 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.758 local terms energy: -135.932039 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -377.651281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651281 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.154 local terms energy: -118.492931 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.251 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -356.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.140150 (E_RNA) where: Base-Base interactions energy: -234.420 where: short stacking energy: -108.364 Base-Backbone interact. energy: 0.739 local terms energy: -122.459792 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -276.751292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.751292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.751292 (E_RNA) where: Base-Base interactions energy: -156.891 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.070 local terms energy: -119.789973 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -21.280 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -164.219530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.219530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.219530 (E_RNA) where: Base-Base interactions energy: -76.229 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.739 local terms energy: -88.397329 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -134.831810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.831810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.831810 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -34.452 Base-Backbone interact. energy: 1.818 local terms energy: -86.139468 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -139.745711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.745711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.745711 (E_RNA) where: Base-Base interactions energy: -59.850 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.902 local terms energy: -78.993725 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 1.667 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -136.346736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.346736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.346736 (E_RNA) where: Base-Base interactions energy: -44.614 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.034 local terms energy: -93.779224 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -490.024298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.024298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.024298 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.571 local terms energy: -139.295588 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -477.178022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.178022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.178022 (E_RNA) where: Base-Base interactions energy: -334.777 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.368 local terms energy: -142.032732 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -430.176541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.176541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.176541 (E_RNA) where: Base-Base interactions energy: -290.134 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.255 local terms energy: -139.787632 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -353.478465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.478465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.478465 (E_RNA) where: Base-Base interactions energy: -232.831 where: short stacking energy: -105.425 Base-Backbone interact. energy: -0.753 local terms energy: -119.894289 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -401.080395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.080395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.080395 (E_RNA) where: Base-Base interactions energy: -272.223 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.960 local terms energy: -128.007478 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -285.780951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.780951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.780951 (E_RNA) where: Base-Base interactions energy: -173.962 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.489 local terms energy: -111.329478 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.340 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -226.742594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.742594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.742594 (E_RNA) where: Base-Base interactions energy: -136.870 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.848 local terms energy: -89.025059 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -5.715 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: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -191.243473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.243473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.243473 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -61.719 Base-Backbone interact. energy: -0.321 local terms energy: -79.747602 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -137.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.966077 (E_RNA) where: Base-Base interactions energy: -49.947 where: short stacking energy: -37.481 Base-Backbone interact. energy: -1.527 local terms energy: -86.491783 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -121.082593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.082593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.082593 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.407 local terms energy: -80.667140 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 1.855 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -484.183816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.183816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183816 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -128.257 Base-Backbone interact. energy: 0.717 local terms energy: -140.907924 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -476.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.920502 (E_RNA) where: Base-Base interactions energy: -341.868 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.225 local terms energy: -134.827673 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -451.860881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860881 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.497 local terms energy: -136.865264 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -411.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.589779 (E_RNA) where: Base-Base interactions energy: -288.884 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.055 local terms energy: -122.650810 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -326.389567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.389567 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -87.126 Base-Backbone interact. energy: 0.076 local terms energy: -121.889865 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -272.790289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.790289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.790289 (E_RNA) where: Base-Base interactions energy: -162.242 where: short stacking energy: -74.849 Base-Backbone interact. energy: -0.725 local terms energy: -109.823302 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -265.326058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.326058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.326058 (E_RNA) where: Base-Base interactions energy: -150.650 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.315 local terms energy: -114.361031 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -145.612208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.612208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.612208 (E_RNA) where: Base-Base interactions energy: -75.198 where: short stacking energy: -35.108 Base-Backbone interact. energy: -1.096 local terms energy: -69.318051 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: 9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -141.466484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.466484 (E_RNA) where: Base-Base interactions energy: -59.569 where: short stacking energy: -40.091 Base-Backbone interact. energy: 0.980 local terms energy: -82.911010 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -127.300758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.300758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.300758 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -37.949 Base-Backbone interact. energy: 0.214 local terms energy: -89.351595 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -489.009814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.009814 (E_RNA) where: Base-Base interactions energy: -345.450 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.644 local terms energy: -142.939287 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -475.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.625833 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.123 local terms energy: -134.327603 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -436.949256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.949256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.949256 (E_RNA) where: Base-Base interactions energy: -305.049 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.587 local terms energy: -131.312915 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -28.110 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -425.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599910 (E_RNA) where: Base-Base interactions energy: -290.263 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.381 local terms energy: -134.956413 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -27.014 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -323.675947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.675947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.675947 (E_RNA) where: Base-Base interactions energy: -212.524 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.873 local terms energy: -110.279444 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -264.285924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.285924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.285924 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -60.699 Base-Backbone interact. energy: -1.102 local terms energy: -106.025842 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -11.981 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -316.399429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.399429 (E_RNA) where: Base-Base interactions energy: -194.061 where: short stacking energy: -78.376 Base-Backbone interact. energy: -0.393 local terms energy: -121.945438 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -140.966401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.966401 (E_RNA) where: Base-Base interactions energy: -56.637 where: short stacking energy: -42.621 Base-Backbone interact. energy: -1.190 local terms energy: -83.138588 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -13.193 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -130.483673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.483673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.483673 (E_RNA) where: Base-Base interactions energy: -56.047 where: short stacking energy: -44.997 Base-Backbone interact. energy: 1.466 local terms energy: -75.902742 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: 2.928 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -119.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.364492 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -24.886 Base-Backbone interact. energy: -0.924 local terms energy: -83.768363 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: 5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -488.683782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.683782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.683782 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -130.115 Base-Backbone interact. energy: -0.317 local terms energy: -134.494180 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -486.591042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.591042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.591042 (E_RNA) where: Base-Base interactions energy: -340.947 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.490 local terms energy: -145.154140 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -34.192 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -461.235001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.235001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.235001 (E_RNA) where: Base-Base interactions energy: -322.947 where: short stacking energy: -126.536 Base-Backbone interact. energy: -1.794 local terms energy: -136.494327 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -422.656074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.656074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.656074 (E_RNA) where: Base-Base interactions energy: -287.334 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.309 local terms energy: -135.013443 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -29.928 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -316.085779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.085779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.085779 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -76.814 Base-Backbone interact. energy: -1.612 local terms energy: -106.592717 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -18.788 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -312.841584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.841584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.841584 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -82.689 Base-Backbone interact. energy: 0.358 local terms energy: -108.438564 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -246.243093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.243093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.243093 (E_RNA) where: Base-Base interactions energy: -133.792 where: short stacking energy: -75.761 Base-Backbone interact. energy: -0.915 local terms energy: -111.535948 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -134.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.163279 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -38.476 Base-Backbone interact. energy: -0.887 local terms energy: -85.663768 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: 3.704 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -153.788474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.788474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.788474 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.988 local terms energy: -92.473995 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -133.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.717296 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -31.773 Base-Backbone interact. energy: -0.910 local terms energy: -87.027346 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -494.282161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.282161 (E_RNA) where: Base-Base interactions energy: -348.147 where: short stacking energy: -129.043 Base-Backbone interact. energy: 0.035 local terms energy: -146.170571 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -475.726075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.726075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.726075 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.631 local terms energy: -140.140050 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -463.689860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.689860 (E_RNA) where: Base-Base interactions energy: -328.214 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.562 local terms energy: -135.132680 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -435.506870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.506870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.506870 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.055 local terms energy: -136.915572 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -343.177039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.177039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.177039 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.111 local terms energy: -122.499929 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -304.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.123094 (E_RNA) where: Base-Base interactions energy: -184.816 where: short stacking energy: -88.263 Base-Backbone interact. energy: -1.004 local terms energy: -118.302930 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -17.641 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -216.841124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841124 (E_RNA) where: Base-Base interactions energy: -119.259 where: short stacking energy: -58.476 Base-Backbone interact. energy: -0.231 local terms energy: -99.357897 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -162.999739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999739 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -47.732 Base-Backbone interact. energy: 3.538 local terms energy: -104.761935 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -132.551439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.551439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.551439 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -38.661 Base-Backbone interact. energy: 2.304 local terms energy: -86.523211 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -3.619 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: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -154.813990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.813990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.813990 (E_RNA) where: Base-Base interactions energy: -70.243 where: short stacking energy: -44.002 Base-Backbone interact. energy: -1.756 local terms energy: -84.167318 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -497.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313197 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.001 local terms energy: -144.746489 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -478.788973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.788973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788973 (E_RNA) where: Base-Base interactions energy: -329.170 where: short stacking energy: -128.179 Base-Backbone interact. energy: 0.092 local terms energy: -150.756906 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -463.291541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.291541 (E_RNA) where: Base-Base interactions energy: -314.008 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.444 local terms energy: -148.838966 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -34.737 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -430.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.627465 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.528 local terms energy: -131.909464 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -338.205104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205104 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.097 local terms energy: -124.183735 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -283.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.703598 (E_RNA) where: Base-Base interactions energy: -169.614 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.431 local terms energy: -113.658689 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -259.141143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.141143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.141143 (E_RNA) where: Base-Base interactions energy: -159.759 where: short stacking energy: -61.786 Base-Backbone interact. energy: -0.477 local terms energy: -98.905190 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -6.013 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -140.981379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.981379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.981379 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.295 local terms energy: -89.024431 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -141.055043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.055043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.055043 (E_RNA) where: Base-Base interactions energy: -52.891 where: short stacking energy: -39.056 Base-Backbone interact. energy: -2.229 local terms energy: -85.935011 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -4.824 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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -138.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.384885 (E_RNA) where: Base-Base interactions energy: -51.776 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.354 local terms energy: -86.254773 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -510.111571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111571 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.010 local terms energy: -144.994760 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -483.563229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.563229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563229 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.713 local terms energy: -138.254485 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -448.977409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.977409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.977409 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.402 local terms energy: -135.845888 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -466.730807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.730807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.730807 (E_RNA) where: Base-Base interactions energy: -326.293 where: short stacking energy: -130.345 Base-Backbone interact. energy: -0.277 local terms energy: -140.160538 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -323.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265436 (E_RNA) where: Base-Base interactions energy: -205.656 where: short stacking energy: -88.921 Base-Backbone interact. energy: -0.806 local terms energy: -116.804097 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -23.364 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -270.083215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.083215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.083215 (E_RNA) where: Base-Base interactions energy: -168.492 where: short stacking energy: -70.280 Base-Backbone interact. energy: -1.148 local terms energy: -100.443732 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -276.705170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.705170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.705170 (E_RNA) where: Base-Base interactions energy: -179.669 where: short stacking energy: -81.736 Base-Backbone interact. energy: 0.957 local terms energy: -97.993340 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -153.273216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.273216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.273216 (E_RNA) where: Base-Base interactions energy: -74.987 where: short stacking energy: -42.892 Base-Backbone interact. energy: -0.314 local terms energy: -78.130252 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -137.459201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.459201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.459201 (E_RNA) where: Base-Base interactions energy: -53.036 where: short stacking energy: -36.047 Base-Backbone interact. energy: -1.245 local terms energy: -83.178427 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -131.616454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.616454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.616454 (E_RNA) where: Base-Base interactions energy: -61.904 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.719 local terms energy: -68.993961 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -525.651080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651080 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -143.385 Base-Backbone interact. energy: 1.820 local terms energy: -146.037661 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -42.718 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -500.505025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.505025 (E_RNA) where: Base-Base interactions energy: -356.167 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.021 local terms energy: -144.632510 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -447.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.247759 (E_RNA) where: Base-Base interactions energy: -307.222 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.251 local terms energy: -139.774573 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -472.523623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.523623 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.472 local terms energy: -137.671411 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.704 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -330.751903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751903 (E_RNA) where: Base-Base interactions energy: -219.469 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.515 local terms energy: -110.767922 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -14.887 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -292.186023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.186023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.186023 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.541 local terms energy: -102.223431 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -13.944 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -261.993611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.993611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.993611 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.444 local terms energy: -103.624617 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -141.894855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.894855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.894855 (E_RNA) where: Base-Base interactions energy: -56.519 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.189 local terms energy: -85.187018 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -131.906620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.906620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.906620 (E_RNA) where: Base-Base interactions energy: -55.864 where: short stacking energy: -34.397 Base-Backbone interact. energy: -0.777 local terms energy: -75.265891 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -143.073591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.073591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.073591 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.779 local terms energy: -80.551999 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -3.562 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -536.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.982326 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.103 local terms energy: -150.439357 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -499.598929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.598929 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -133.766 Base-Backbone interact. energy: 0.855 local terms energy: -152.491579 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -513.181528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181528 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.281 local terms energy: -138.450446 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -452.427018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.427018 (E_RNA) where: Base-Base interactions energy: -316.006 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.088 local terms energy: -136.332797 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -358.631099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.631099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.631099 (E_RNA) where: Base-Base interactions energy: -239.334 where: short stacking energy: -101.844 Base-Backbone interact. energy: -0.429 local terms energy: -118.868359 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -269.041692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.041692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.041692 (E_RNA) where: Base-Base interactions energy: -157.870 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.429 local terms energy: -110.743113 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -230.652212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.652212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.652212 (E_RNA) where: Base-Base interactions energy: -138.896 where: short stacking energy: -63.342 Base-Backbone interact. energy: -0.472 local terms energy: -91.284687 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -151.050785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.050785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.050785 (E_RNA) where: Base-Base interactions energy: -63.526 where: short stacking energy: -51.352 Base-Backbone interact. energy: 2.054 local terms energy: -89.578882 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -141.386541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.386541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.386541 (E_RNA) where: Base-Base interactions energy: -60.720 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.110 local terms energy: -81.966719 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -146.222493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.222493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.222493 (E_RNA) where: Base-Base interactions energy: -52.138 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.899 local terms energy: -93.668970 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -547.504150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504150 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.009 local terms energy: -156.521150 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -531.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228806 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.171 local terms energy: -143.479372 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -45.547 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -486.200615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.200615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200615 (E_RNA) where: Base-Base interactions energy: -340.113 where: short stacking energy: -125.781 Base-Backbone interact. energy: -0.740 local terms energy: -145.347813 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -428.172652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.172652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.172652 (E_RNA) where: Base-Base interactions energy: -295.868 where: short stacking energy: -115.437 Base-Backbone interact. energy: -1.039 local terms energy: -131.265391 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -346.468560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.468560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.468560 (E_RNA) where: Base-Base interactions energy: -231.613 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.490 local terms energy: -114.366200 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -266.927715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.927715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.927715 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -81.568 Base-Backbone interact. energy: 1.952 local terms energy: -111.486457 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -206.269240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.269240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.269240 (E_RNA) where: Base-Base interactions energy: -116.167 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.376 local terms energy: -89.726347 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -161.881419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.881419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.881419 (E_RNA) where: Base-Base interactions energy: -76.048 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.107 local terms energy: -85.726429 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -128.209780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.209780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.209780 (E_RNA) where: Base-Base interactions energy: -43.707 where: short stacking energy: -30.789 Base-Backbone interact. energy: 2.264 local terms energy: -86.766864 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -134.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.020359 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -43.160 Base-Backbone interact. energy: 0.385 local terms energy: -84.937993 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: 1.244 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -559.217897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217897 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -158.333522 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -547.502047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502047 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.052 local terms energy: -154.964881 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -494.142301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.142301 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.672 local terms energy: -154.918307 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -429.461340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.461340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.461340 (E_RNA) where: Base-Base interactions energy: -292.690 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.069 local terms energy: -136.702489 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -344.182905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.182905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.182905 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -103.176 Base-Backbone interact. energy: 1.976 local terms energy: -112.072734 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -292.311675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.311675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.311675 (E_RNA) where: Base-Base interactions energy: -168.864 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.354 local terms energy: -123.094140 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -247.088537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.088537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.088537 (E_RNA) where: Base-Base interactions energy: -142.132 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.073 local terms energy: -104.883873 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -269.435561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.435561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.435561 (E_RNA) where: Base-Base interactions energy: -170.652 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.495 local terms energy: -99.850167 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -136.843749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.843749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.843749 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -37.050 Base-Backbone interact. energy: 0.383 local terms energy: -97.965897 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: 1.667 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -134.108935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.108935 (E_RNA) where: Base-Base interactions energy: -53.084 where: short stacking energy: -40.322 Base-Backbone interact. energy: -0.499 local terms energy: -80.526170 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -560.058601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058601 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.042 local terms energy: -153.704567 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -551.396906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.396906 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.143 local terms energy: -154.955662 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -501.768273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.768273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768273 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.823 local terms energy: -148.482984 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -438.362959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.362959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362959 (E_RNA) where: Base-Base interactions energy: -301.235 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.393 local terms energy: -136.735082 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -344.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.685355 (E_RNA) where: Base-Base interactions energy: -222.652 where: short stacking energy: -87.120 Base-Backbone interact. energy: -1.144 local terms energy: -120.889463 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -281.757261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.757261 (E_RNA) where: Base-Base interactions energy: -168.593 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.331 local terms energy: -112.833145 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -265.347809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.347809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.347809 (E_RNA) where: Base-Base interactions energy: -157.910 where: short stacking energy: -63.900 Base-Backbone interact. energy: 0.195 local terms energy: -107.632488 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -14.353 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: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -243.120016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.120016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.120016 (E_RNA) where: Base-Base interactions energy: -151.948 where: short stacking energy: -74.966 Base-Backbone interact. energy: -1.318 local terms energy: -89.854157 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -15.311 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -142.076319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.076319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.076319 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -55.745 Base-Backbone interact. energy: 0.022 local terms energy: -86.353855 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -151.516401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.516401 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -50.029 Base-Backbone interact. energy: 1.304 local terms energy: -84.754689 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -568.860443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860443 (E_RNA) where: Base-Base interactions energy: -413.531 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.002 local terms energy: -155.327670 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -536.029244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.029244 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.009 local terms energy: -152.481330 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -45.638 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -493.609987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.609987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.609987 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.382 local terms energy: -136.821866 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -463.448061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.448061 (E_RNA) where: Base-Base interactions energy: -324.946 where: short stacking energy: -129.027 Base-Backbone interact. energy: -1.532 local terms energy: -136.970141 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -351.692890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692890 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -97.042 Base-Backbone interact. energy: 1.975 local terms energy: -121.630622 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -315.326585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.326585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.326585 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -86.911 Base-Backbone interact. energy: 0.435 local terms energy: -120.934157 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.045 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -275.514470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.514470 (E_RNA) where: Base-Base interactions energy: -170.501 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.481 local terms energy: -106.148847 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -240.985205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.985205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.985205 (E_RNA) where: Base-Base interactions energy: -141.963 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.355 local terms energy: -98.667273 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -137.761855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.761855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.761855 (E_RNA) where: Base-Base interactions energy: -51.606 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.630 local terms energy: -85.611764 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -129.096432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.096432 (E_RNA) where: Base-Base interactions energy: -36.368 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.272 local terms energy: -92.457167 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -541.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627018 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.035 local terms energy: -152.250345 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -558.062219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062219 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.035 local terms energy: -159.918510 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -486.857958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.857958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.857958 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.716 local terms energy: -134.696622 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -420.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.110160 (E_RNA) where: Base-Base interactions energy: -285.273 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.036 local terms energy: -134.804385 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -395.434836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.434836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.434836 (E_RNA) where: Base-Base interactions energy: -275.805 where: short stacking energy: -102.194 Base-Backbone interact. energy: -1.455 local terms energy: -118.174497 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -26.920 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: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -268.032202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.032202 (E_RNA) where: Base-Base interactions energy: -155.953 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.380 local terms energy: -111.699638 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -255.215547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215547 (E_RNA) where: Base-Base interactions energy: -160.288 where: short stacking energy: -72.577 Base-Backbone interact. energy: -0.130 local terms energy: -94.796822 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -255.739525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.739525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.739525 (E_RNA) where: Base-Base interactions energy: -156.188 where: short stacking energy: -59.394 Base-Backbone interact. energy: -0.771 local terms energy: -98.780363 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -141.109711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.109711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.109711 (E_RNA) where: Base-Base interactions energy: -59.266 where: short stacking energy: -40.714 Base-Backbone interact. energy: -1.037 local terms energy: -80.807373 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -5.102 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -133.663938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.663938 (E_RNA) where: Base-Base interactions energy: -47.842 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.834 local terms energy: -84.987132 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -575.290752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290752 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.001 local terms energy: -165.396861 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -553.431080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431080 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.001 local terms energy: -154.856399 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -503.314513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.314513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.314513 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -133.649 Base-Backbone interact. energy: 0.066 local terms energy: -145.828637 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -426.848499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.848499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.848499 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -120.774 Base-Backbone interact. energy: 0.527 local terms energy: -140.793274 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.926 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -410.523868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.523868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.523868 (E_RNA) where: Base-Base interactions energy: -285.367 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.633 local terms energy: -124.524290 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -27.627 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -278.429811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.429811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.429811 (E_RNA) where: Base-Base interactions energy: -180.762 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.187 local terms energy: -97.480198 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -281.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.055873 (E_RNA) where: Base-Base interactions energy: -172.724 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.230 local terms energy: -108.102368 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -236.181423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.181423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181423 (E_RNA) where: Base-Base interactions energy: -135.740 where: short stacking energy: -73.882 Base-Backbone interact. energy: -0.372 local terms energy: -100.069305 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -132.967983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.967983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.967983 (E_RNA) where: Base-Base interactions energy: -44.995 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.329 local terms energy: -87.643954 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -141.596489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.596489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.596489 (E_RNA) where: Base-Base interactions energy: -50.574 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.323 local terms energy: -90.699502 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -569.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445630 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.129 local terms energy: -164.464362 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -546.763810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.763810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763810 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.008 local terms energy: -154.435577 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -507.521675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.521675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521675 (E_RNA) where: Base-Base interactions energy: -363.883 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.390 local terms energy: -144.349152 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -379.557703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.557703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.557703 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -105.173 Base-Backbone interact. energy: 1.037 local terms energy: -123.380384 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -26.469 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -417.503866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.503866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.503866 (E_RNA) where: Base-Base interactions energy: -280.027 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.877 local terms energy: -136.600600 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -304.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.497531 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -90.208 Base-Backbone interact. energy: 0.418 local terms energy: -110.234814 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -11.261 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -307.957664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.957664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.957664 (E_RNA) where: Base-Base interactions energy: -208.439 where: short stacking energy: -92.844 Base-Backbone interact. energy: 0.294 local terms energy: -101.217870 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -214.661347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.661347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.661347 (E_RNA) where: Base-Base interactions energy: -117.589 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.209 local terms energy: -96.864081 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -137.065295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.065295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.065295 (E_RNA) where: Base-Base interactions energy: -51.742 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.540 local terms energy: -84.783973 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: 9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -133.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.276487 (E_RNA) where: Base-Base interactions energy: -54.914 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.285 local terms energy: -78.077764 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: 7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -567.080406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080406 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.002 local terms energy: -157.545070 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -549.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141093 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.003 local terms energy: -156.078024 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -497.674244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.674244 (E_RNA) where: Base-Base interactions energy: -358.159 where: short stacking energy: -137.042 Base-Backbone interact. energy: 0.406 local terms energy: -139.921844 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -43.884 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -403.909870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.909870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.909870 (E_RNA) where: Base-Base interactions energy: -280.134 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.492 local terms energy: -123.283962 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -425.398381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.398381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.398381 (E_RNA) where: Base-Base interactions energy: -293.248 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.019 local terms energy: -132.130920 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -335.946269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.946269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.946269 (E_RNA) where: Base-Base interactions energy: -210.550 where: short stacking energy: -93.523 Base-Backbone interact. energy: -0.678 local terms energy: -124.718680 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.657 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -333.636763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.636763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.636763 (E_RNA) where: Base-Base interactions energy: -229.112 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.522 local terms energy: -104.699964 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -201.266868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.266868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.266868 (E_RNA) where: Base-Base interactions energy: -109.930 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.160 local terms energy: -91.176257 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -141.178010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.178010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.178010 (E_RNA) where: Base-Base interactions energy: -55.716 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.268 local terms energy: -86.333272 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -124.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.625736 (E_RNA) where: Base-Base interactions energy: -44.581 where: short stacking energy: -42.741 Base-Backbone interact. energy: 2.255 local terms energy: -82.300071 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -3.161 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -570.489381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.489381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489381 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.021 local terms energy: -159.900143 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -45.102 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -570.984307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984307 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.016 local terms energy: -168.048295 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -509.607660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.607660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.607660 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.812 local terms energy: -149.630957 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -447.006994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.006994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.006994 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.022 local terms energy: -143.806270 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -33.133 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -393.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.146756 (E_RNA) where: Base-Base interactions energy: -265.423 where: short stacking energy: -105.854 Base-Backbone interact. energy: 0.660 local terms energy: -128.383217 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -27.526 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -364.647283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.647283 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.755 local terms energy: -128.384176 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -314.202928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.202928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.202928 (E_RNA) where: Base-Base interactions energy: -205.885 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.415 local terms energy: -107.902955 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -18.930 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -208.868894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.868894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.868894 (E_RNA) where: Base-Base interactions energy: -119.669 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.137 local terms energy: -89.062944 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -12.016 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -141.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.959645 (E_RNA) where: Base-Base interactions energy: -56.244 where: short stacking energy: -50.260 Base-Backbone interact. energy: 1.663 local terms energy: -87.658130 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -118.585156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.585156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.585156 (E_RNA) where: Base-Base interactions energy: -52.501 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.456 local terms energy: -65.628302 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -575.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.882736 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.124 local terms energy: -166.891353 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.458 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -569.163366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163366 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.163 local terms energy: -159.687159 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -508.989064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.989064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989064 (E_RNA) where: Base-Base interactions energy: -355.333 where: short stacking energy: -131.738 Base-Backbone interact. energy: -1.569 local terms energy: -152.444646 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -434.567087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.567087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.567087 (E_RNA) where: Base-Base interactions energy: -293.882 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.588 local terms energy: -140.097455 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -364.185252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.185252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.185252 (E_RNA) where: Base-Base interactions energy: -229.559 where: short stacking energy: -103.713 Base-Backbone interact. energy: -1.490 local terms energy: -135.077108 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -392.354036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354036 (E_RNA) where: Base-Base interactions energy: -277.824 where: short stacking energy: -112.178 Base-Backbone interact. energy: 2.101 local terms energy: -116.630834 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -365.141134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.141134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.141134 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.402 local terms energy: -123.534402 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -280.015815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.015815 (E_RNA) where: Base-Base interactions energy: -191.085 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.562 local terms energy: -88.368917 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -9.288 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -134.447046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.447046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.447046 (E_RNA) where: Base-Base interactions energy: -49.326 where: short stacking energy: -38.208 Base-Backbone interact. energy: -0.994 local terms energy: -84.127220 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -125.243851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.243851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.243851 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.054 local terms energy: -90.217101 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: 2.952 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -570.332436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332436 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.005 local terms energy: -167.663695 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -572.404307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.404307 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.245 local terms energy: -163.617616 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -508.873409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.873409 (E_RNA) where: Base-Base interactions energy: -368.804 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.808 local terms energy: -139.261188 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -443.740831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.740831 (E_RNA) where: Base-Base interactions energy: -308.673 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.360 local terms energy: -134.708036 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -377.924017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.924017 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.349 local terms energy: -127.714597 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -380.644267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.644267 (E_RNA) where: Base-Base interactions energy: -248.334 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.352 local terms energy: -131.958019 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -393.431651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431651 (E_RNA) where: Base-Base interactions energy: -261.406 where: short stacking energy: -97.174 Base-Backbone interact. energy: 1.798 local terms energy: -133.823692 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -21.939 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -304.625508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.625508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.625508 (E_RNA) where: Base-Base interactions energy: -207.261 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.532 local terms energy: -96.831881 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -139.716964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.716964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.716964 (E_RNA) where: Base-Base interactions energy: -45.783 where: short stacking energy: -33.398 Base-Backbone interact. energy: -0.310 local terms energy: -93.623290 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.103 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -143.612168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.612168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.612168 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -45.808 Base-Backbone interact. energy: 1.847 local terms energy: -74.694391 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -571.209850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.209850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209850 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.010 local terms energy: -161.880006 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -564.725132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725132 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.005 local terms energy: -159.285217 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -497.308064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.308064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308064 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -140.301 Base-Backbone interact. energy: -1.864 local terms energy: -144.455874 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -42.775 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -463.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637174 (E_RNA) where: Base-Base interactions energy: -321.905 where: short stacking energy: -130.672 Base-Backbone interact. energy: -1.396 local terms energy: -140.335475 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -391.949624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949624 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.344 local terms energy: -125.601762 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -391.749174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749174 (E_RNA) where: Base-Base interactions energy: -274.641 where: short stacking energy: -104.767 Base-Backbone interact. energy: 6.202 local terms energy: -123.310067 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -382.381018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.381018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.381018 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.004 local terms energy: -113.962988 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -19.914 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -325.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.439316 (E_RNA) where: Base-Base interactions energy: -211.825 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.141 local terms energy: -113.473291 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -133.539401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.539401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.539401 (E_RNA) where: Base-Base interactions energy: -45.505 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.410 local terms energy: -87.623429 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -136.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099346 (E_RNA) where: Base-Base interactions energy: -49.333 where: short stacking energy: -39.613 Base-Backbone interact. energy: 1.645 local terms energy: -88.411573 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -567.119075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119075 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.214 local terms energy: -155.485086 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -546.535121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.535121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535121 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.120 local terms energy: -161.398950 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -493.038345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.038345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.038345 (E_RNA) where: Base-Base interactions energy: -345.712 where: short stacking energy: -128.365 Base-Backbone interact. energy: 0.783 local terms energy: -148.109429 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -439.202911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202911 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.580 local terms energy: -138.441657 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -435.530272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.530272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.530272 (E_RNA) where: Base-Base interactions energy: -298.009 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.234 local terms energy: -137.287822 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -379.406364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.406364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.406364 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.668 local terms energy: -123.949743 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -369.030632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.030632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.030632 (E_RNA) where: Base-Base interactions energy: -255.625 where: short stacking energy: -102.504 Base-Backbone interact. energy: 1.849 local terms energy: -115.254733 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -29.714 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -324.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.658663 (E_RNA) where: Base-Base interactions energy: -214.003 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.610 local terms energy: -110.046336 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -123.634644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634644 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -32.158 Base-Backbone interact. energy: -1.833 local terms energy: -81.309013 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -143.133778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.133778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.133778 (E_RNA) where: Base-Base interactions energy: -48.766 where: short stacking energy: -48.321 Base-Backbone interact. energy: 0.972 local terms energy: -95.339490 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.005544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005544 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.002 local terms energy: -162.512758 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -551.080927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080927 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.007 local terms energy: -154.447375 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -487.358618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.358618 (E_RNA) where: Base-Base interactions energy: -343.912 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.360 local terms energy: -143.086633 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -42.873 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -454.948932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.948932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.948932 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.363 local terms energy: -152.967986 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -422.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.627417 (E_RNA) where: Base-Base interactions energy: -285.187 where: short stacking energy: -115.847 Base-Backbone interact. energy: 0.939 local terms energy: -138.813439 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -348.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.782080 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.676 local terms energy: -106.095915 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -385.599142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599142 (E_RNA) where: Base-Base interactions energy: -268.105 where: short stacking energy: -100.466 Base-Backbone interact. energy: 0.557 local terms energy: -118.051281 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -303.472052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.472052 (E_RNA) where: Base-Base interactions energy: -210.315 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.176 local terms energy: -93.528633 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.023 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -155.944862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.944862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.944862 (E_RNA) where: Base-Base interactions energy: -55.791 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.108 local terms energy: -100.129048 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -134.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.692382 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -40.367 Base-Backbone interact. energy: -1.354 local terms energy: -81.935739 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -578.304391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304391 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.000 local terms energy: -176.597613 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.548 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -555.249032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249032 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.046 local terms energy: -153.524467 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -506.181028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.181028 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.013 local terms energy: -148.674568 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -441.259588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.259588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.259588 (E_RNA) where: Base-Base interactions energy: -287.550 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.062 local terms energy: -153.647276 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -425.907299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.907299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907299 (E_RNA) where: Base-Base interactions energy: -303.816 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.131 local terms energy: -121.960427 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -396.461380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.461380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.461380 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.497 local terms energy: -118.541465 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -371.892121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.892121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.892121 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -105.522 Base-Backbone interact. energy: 2.004 local terms energy: -118.018408 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -156.857846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.857846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857846 (E_RNA) where: Base-Base interactions energy: -78.482 where: short stacking energy: -42.393 Base-Backbone interact. energy: 0.122 local terms energy: -78.498326 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: 4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -295.129425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.129425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.129425 (E_RNA) where: Base-Base interactions energy: -191.909 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.302 local terms energy: -102.918444 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -7.747 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -128.937391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.937391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.937391 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -44.320 Base-Backbone interact. energy: -0.460 local terms energy: -80.797235 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -564.887642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887642 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.619 local terms energy: -162.669858 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -556.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922990 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.087 local terms energy: -148.294283 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -506.618654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.618654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618654 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.002 local terms energy: -148.896395 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -457.322309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.322309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322309 (E_RNA) where: Base-Base interactions energy: -327.054 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.514 local terms energy: -129.753938 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.795 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -456.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.358458 (E_RNA) where: Base-Base interactions energy: -335.301 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.040 local terms energy: -121.017718 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -389.943505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.943505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.943505 (E_RNA) where: Base-Base interactions energy: -263.012 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.473 local terms energy: -127.245771 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -391.579618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.579618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.579618 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -105.236 Base-Backbone interact. energy: -0.624 local terms energy: -119.641427 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -141.504319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.504319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.504319 (E_RNA) where: Base-Base interactions energy: -57.554 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.374 local terms energy: -83.577145 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -12.599 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -267.882664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.882664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882664 (E_RNA) where: Base-Base interactions energy: -170.873 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.596 local terms energy: -96.413858 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -130.787998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.787998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.787998 (E_RNA) where: Base-Base interactions energy: -64.910 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.754 local terms energy: -66.042685 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -568.341310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.341310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.341310 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -167.776 Base-Backbone interact. energy: 0.646 local terms energy: -151.481746 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -561.069033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.069033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069033 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.004 local terms energy: -160.561769 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -516.930196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930196 (E_RNA) where: Base-Base interactions energy: -356.613 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.112 local terms energy: -160.204960 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -453.523890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523890 (E_RNA) where: Base-Base interactions energy: -314.861 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.334 local terms energy: -138.329358 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -459.298221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.298221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.298221 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.666 local terms energy: -146.272239 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -402.828833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.828833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.828833 (E_RNA) where: Base-Base interactions energy: -280.164 where: short stacking energy: -120.191 Base-Backbone interact. energy: 0.310 local terms energy: -122.974684 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -37.166 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -370.720116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.720116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.720116 (E_RNA) where: Base-Base interactions energy: -256.659 where: short stacking energy: -104.933 Base-Backbone interact. energy: -0.169 local terms energy: -113.892882 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -291.542752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.542752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.542752 (E_RNA) where: Base-Base interactions energy: -195.459 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.806 local terms energy: -95.277944 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -129.446529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.446529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.446529 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -30.602 Base-Backbone interact. energy: 0.063 local terms energy: -91.673550 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: 4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -154.055393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.055393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.055393 (E_RNA) where: Base-Base interactions energy: -73.037 where: short stacking energy: -41.537 Base-Backbone interact. energy: -0.478 local terms energy: -80.540856 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -2.295 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -561.170050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170050 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.563 local terms energy: -158.832934 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -562.828611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828611 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.005 local terms energy: -166.543442 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -513.107174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.107174 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.288 local terms energy: -148.506804 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -482.722366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722366 (E_RNA) where: Base-Base interactions energy: -332.523 where: short stacking energy: -132.360 Base-Backbone interact. energy: -0.075 local terms energy: -150.124444 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -459.160235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160235 (E_RNA) where: Base-Base interactions energy: -316.510 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.255 local terms energy: -142.395486 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -435.523739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.523739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.523739 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.174 local terms energy: -128.866916 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -370.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504757 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.053 local terms energy: -128.107575 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -290.175453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.175453 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.199 local terms energy: -99.334835 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -12.390 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: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -145.858559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.858559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.858559 (E_RNA) where: Base-Base interactions energy: -72.686 where: short stacking energy: -33.177 Base-Backbone interact. energy: -1.067 local terms energy: -72.104902 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: 7.799 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -145.958489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.958489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.958489 (E_RNA) where: Base-Base interactions energy: -64.663 where: short stacking energy: -41.327 Base-Backbone interact. energy: -0.646 local terms energy: -80.649544 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -573.915717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915717 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.000 local terms energy: -161.522169 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.718 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: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -556.180477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.180477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180477 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.214 local terms energy: -157.404761 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -524.976927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.976927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976927 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.058 local terms energy: -156.856554 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -473.097432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.097432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.097432 (E_RNA) where: Base-Base interactions energy: -328.454 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.366 local terms energy: -144.277553 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -487.722042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.722042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722042 (E_RNA) where: Base-Base interactions energy: -353.296 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.240 local terms energy: -134.186594 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -433.379324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.379324 (E_RNA) where: Base-Base interactions energy: -301.009 where: short stacking energy: -115.551 Base-Backbone interact. energy: 0.146 local terms energy: -132.515532 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -386.163043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163043 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -113.735 Base-Backbone interact. energy: -0.060 local terms energy: -120.988425 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -27.668 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: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -265.377698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.377698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.377698 (E_RNA) where: Base-Base interactions energy: -163.472 where: short stacking energy: -73.391 Base-Backbone interact. energy: 4.633 local terms energy: -106.538574 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -133.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.617653 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -46.745 Base-Backbone interact. energy: -1.401 local terms energy: -84.294652 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.153 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -132.653363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.653363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.653363 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.709 local terms energy: -89.387030 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -567.951721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951721 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.130 local terms energy: -159.523200 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -563.131762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131762 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.002 local terms energy: -160.215399 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -525.570320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.570320 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.005 local terms energy: -154.993289 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -464.323820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.323820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.323820 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.224 local terms energy: -138.246717 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -483.746012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.746012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746012 (E_RNA) where: Base-Base interactions energy: -342.022 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.118 local terms energy: -141.833248 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -415.043981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.043981 (E_RNA) where: Base-Base interactions energy: -286.036 where: short stacking energy: -105.344 Base-Backbone interact. energy: 0.563 local terms energy: -129.570655 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -371.188374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.188374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.188374 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -100.981 Base-Backbone interact. energy: 0.255 local terms energy: -118.624105 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.382 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: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -248.710728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.710728 (E_RNA) where: Base-Base interactions energy: -136.070 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.318 local terms energy: -112.323243 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -15.938 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -133.999661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.999661 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -25.883 Base-Backbone interact. energy: -0.960 local terms energy: -75.753720 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: 7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -130.682734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.682734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.682734 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.359 local terms energy: -88.341318 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -576.927717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927717 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.004 local terms energy: -174.177268 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -555.029467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029467 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.127 local terms energy: -157.874943 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -540.374880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374880 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.072 local terms energy: -155.954803 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -496.620122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620122 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.084 local terms energy: -146.260785 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -476.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128231 (E_RNA) where: Base-Base interactions energy: -330.964 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.161 local terms energy: -145.062007 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -431.197504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.197504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.197504 (E_RNA) where: Base-Base interactions energy: -300.389 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.557 local terms energy: -131.189379 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -402.807975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.807975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.807975 (E_RNA) where: Base-Base interactions energy: -272.652 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.398 local terms energy: -129.757829 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -148.398289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.398289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.398289 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.396 local terms energy: -86.314753 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -221.297380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.297380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.297380 (E_RNA) where: Base-Base interactions energy: -125.825 where: short stacking energy: -53.428 Base-Backbone interact. energy: 1.171 local terms energy: -96.643422 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -126.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.891504 (E_RNA) where: Base-Base interactions energy: -49.111 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.406 local terms energy: -78.444135 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -568.402992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402992 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.189 local terms energy: -158.818199 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -549.592074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592074 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.294 local terms energy: -147.651647 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -554.872551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872551 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.001 local terms energy: -153.662369 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -47.168 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -532.202862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202862 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.004 local terms energy: -139.636342 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -447.541259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.541259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.541259 (E_RNA) where: Base-Base interactions energy: -330.361 where: short stacking energy: -123.123 Base-Backbone interact. energy: 0.010 local terms energy: -117.190300 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -468.970190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970190 (E_RNA) where: Base-Base interactions energy: -329.988 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.381 local terms energy: -138.601218 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -379.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.078944 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.020 local terms energy: -124.040545 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -28.858 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: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -137.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.634096 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -26.970 Base-Backbone interact. energy: -0.185 local terms energy: -96.705963 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -246.602104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602104 (E_RNA) where: Base-Base interactions energy: -152.758 where: short stacking energy: -75.450 Base-Backbone interact. energy: -1.076 local terms energy: -92.767996 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -127.308480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.308480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.308480 (E_RNA) where: Base-Base interactions energy: -48.672 where: short stacking energy: -39.978 Base-Backbone interact. energy: -1.472 local terms energy: -77.163882 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: 3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -565.445679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445679 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.012 local terms energy: -166.454588 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -552.007533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.007533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007533 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.644 local terms energy: -158.843364 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -560.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140344 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.006 local terms energy: -152.352150 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -528.178088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178088 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.008 local terms energy: -151.148771 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.517 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -481.300065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.300065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.300065 (E_RNA) where: Base-Base interactions energy: -340.654 where: short stacking energy: -128.614 Base-Backbone interact. energy: -1.214 local terms energy: -139.431914 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -490.772917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.772917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.772917 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.061 local terms energy: -131.754645 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -386.454133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.454133 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.400 local terms energy: -118.941882 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -27.573 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -244.656395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.656395 (E_RNA) where: Base-Base interactions energy: -150.870 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.029 local terms energy: -95.251918 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -209.241889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.241889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.241889 (E_RNA) where: Base-Base interactions energy: -112.612 where: short stacking energy: -46.414 Base-Backbone interact. energy: -0.505 local terms energy: -96.125494 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.926975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.926975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.926975 (E_RNA) where: Base-Base interactions energy: -46.768 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.646 local terms energy: -83.559360 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: 3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -570.337399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337399 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.258 local terms energy: -164.486721 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -559.122993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122993 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.007 local terms energy: -160.937308 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.050 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -536.863314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863314 (E_RNA) where: Base-Base interactions energy: -387.198 where: short stacking energy: -143.537 Base-Backbone interact. energy: 0.331 local terms energy: -149.995798 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -548.612332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612332 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.576 local terms energy: -154.355013 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -506.271781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271781 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.004 local terms energy: -145.560875 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -477.053896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.053896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.053896 (E_RNA) where: Base-Base interactions energy: -335.720 where: short stacking energy: -132.871 Base-Backbone interact. energy: 0.132 local terms energy: -141.466380 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -372.183676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183676 (E_RNA) where: Base-Base interactions energy: -246.846 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.238 local terms energy: -125.099164 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -268.666547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.666547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.666547 (E_RNA) where: Base-Base interactions energy: -166.730 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.749 local terms energy: -101.187543 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -9.128 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -202.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.615417 (E_RNA) where: Base-Base interactions energy: -123.783 where: short stacking energy: -71.806 Base-Backbone interact. energy: -1.084 local terms energy: -79.045756 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -135.126695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.126695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.126695 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.534 local terms energy: -84.453763 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -572.325599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325599 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.006 local terms energy: -167.714737 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -549.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008424 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -150.616 Base-Backbone interact. energy: 0.306 local terms energy: -159.752388 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -552.483947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483947 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.887093 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.128 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -544.408391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408391 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -153.304 Base-Backbone interact. energy: 0.578 local terms energy: -148.162331 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.469 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -520.045227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.045227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045227 (E_RNA) where: Base-Base interactions energy: -370.927 where: short stacking energy: -146.574 Base-Backbone interact. energy: 0.101 local terms energy: -149.219128 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -461.255706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.255706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.255706 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -139.871 Base-Backbone interact. energy: 1.596 local terms energy: -123.194291 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.561 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -411.340834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.340834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340834 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.345 local terms energy: -128.824329 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -284.936156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.936156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.936156 (E_RNA) where: Base-Base interactions energy: -179.478 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.660 local terms energy: -104.798192 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -212.344853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.344853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.344853 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.182 local terms energy: -89.889826 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -146.162566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.162566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.162566 (E_RNA) where: Base-Base interactions energy: -63.883 where: short stacking energy: -49.103 Base-Backbone interact. energy: 1.686 local terms energy: -84.069954 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -573.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079292 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.309 local terms energy: -161.441281 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -550.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131767 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.011 local terms energy: -149.629564 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -45.622 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: 46 Temperature: 1.000000 Total energy: -559.344405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.344405 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.254 local terms energy: -158.254552 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.262 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -556.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.928761 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.004 local terms energy: -158.495807 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -545.330150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330150 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -151.037 Base-Backbone interact. energy: 1.490 local terms energy: -149.984233 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -457.630981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.630981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630981 (E_RNA) where: Base-Base interactions energy: -326.716 where: short stacking energy: -125.326 Base-Backbone interact. energy: 0.584 local terms energy: -131.499169 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -398.663257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.663257 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.057 local terms energy: -113.583069 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -301.890693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.890693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.890693 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.585 local terms energy: -108.272555 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -242.251708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.251708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.251708 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.932 local terms energy: -108.743356 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -135.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.713594 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -40.004 Base-Backbone interact. energy: -1.202 local terms energy: -85.494744 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -576.472377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.472377 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.043 local terms energy: -161.339087 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.781 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: 47 Temperature: 0.950000 Total energy: -562.093856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093856 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.004 local terms energy: -163.771870 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -553.979685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979685 (E_RNA) where: Base-Base interactions energy: -392.614 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.760 local terms energy: -160.606150 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -533.466796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.466796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.466796 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -151.754 Base-Backbone interact. energy: 1.131 local terms energy: -143.734561 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -543.962013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962013 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.009 local terms energy: -156.046821 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -427.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.657789 (E_RNA) where: Base-Base interactions energy: -290.591 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.375 local terms energy: -136.691986 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -437.092266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.092266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092266 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.038 local terms energy: -126.749995 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -289.071498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.071498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.071498 (E_RNA) where: Base-Base interactions energy: -184.320 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.290 local terms energy: -104.461821 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -241.623908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.623908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.623908 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.440 local terms energy: -90.385688 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -137.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.228468 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -34.589 Base-Backbone interact. energy: 0.135 local terms energy: -88.062602 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -574.114262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.114262 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.003 local terms energy: -155.082534 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -563.021875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.021875 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.003 local terms energy: -167.440466 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -545.528392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528392 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -150.886 Base-Backbone interact. energy: 0.013 local terms energy: -154.800759 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -535.744279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.744279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744279 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.014 local terms energy: -143.955645 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -46.200 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -546.465736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.465736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465736 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.014 local terms energy: -152.654958 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -447.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.220800 (E_RNA) where: Base-Base interactions energy: -311.244 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.686 local terms energy: -135.291145 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -30.878 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -424.704632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.704632 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.192 local terms energy: -130.476916 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.346 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -292.743366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743366 (E_RNA) where: Base-Base interactions energy: -189.480 where: short stacking energy: -87.534 Base-Backbone interact. energy: -1.161 local terms energy: -102.102165 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -13.784 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -286.841204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841204 (E_RNA) where: Base-Base interactions energy: -178.592 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.690 local terms energy: -107.559260 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -13.481 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -125.606423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.606423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.606423 (E_RNA) where: Base-Base interactions energy: -55.433 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.976 local terms energy: -69.784138 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -15.035 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: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -568.410194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410194 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.003 local terms energy: -163.596541 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -550.239850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239850 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.175 local terms energy: -157.311998 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -44.292 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -561.732132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732132 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.007 local terms energy: -159.088387 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.746 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -550.354291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354291 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.211 local terms energy: -156.132695 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -528.129837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129837 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.629 local terms energy: -146.694068 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -45.500 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -475.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808323 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.077 local terms energy: -140.201238 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -424.568421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.568421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568421 (E_RNA) where: Base-Base interactions energy: -291.628 where: short stacking energy: -116.221 Base-Backbone interact. energy: 3.154 local terms energy: -136.611588 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -346.031092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.031092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.031092 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.091 local terms energy: -109.451338 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -301.013446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.013446 (E_RNA) where: Base-Base interactions energy: -195.766 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.354 local terms energy: -104.894250 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -131.643209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.643209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.643209 (E_RNA) where: Base-Base interactions energy: -38.972 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.847 local terms energy: -92.217514 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: 5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -570.793186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793186 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.176 local terms energy: -162.838461 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.696 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -551.324617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324617 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -145.686 Base-Backbone interact. energy: 1.090 local terms energy: -156.300914 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -565.441007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441007 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.007 local terms energy: -161.175702 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -549.840399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840399 (E_RNA) where: Base-Base interactions energy: -389.069 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.004 local terms energy: -160.768239 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -44.902 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -535.449939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449939 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.484 local terms energy: -137.892936 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -484.406240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.406240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.406240 (E_RNA) where: Base-Base interactions energy: -340.221 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.149 local terms energy: -144.036675 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -428.700781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.700781 (E_RNA) where: Base-Base interactions energy: -300.772 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.009 local terms energy: -129.035268 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -332.285873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.285873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.285873 (E_RNA) where: Base-Base interactions energy: -217.814 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.236 local terms energy: -114.236008 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -329.273381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.273381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.273381 (E_RNA) where: Base-Base interactions energy: -215.773 where: short stacking energy: -88.625 Base-Backbone interact. energy: 0.020 local terms energy: -113.520595 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -14.831 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -128.719529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.719529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.719529 (E_RNA) where: Base-Base interactions energy: -39.070 where: short stacking energy: -31.153 Base-Backbone interact. energy: 0.964 local terms energy: -90.613328 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: 0.111 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: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -572.934924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934924 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.004 local terms energy: -161.918322 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -558.805506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.805506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805506 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -153.341 Base-Backbone interact. energy: 0.861 local terms energy: -159.943094 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -562.197726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197726 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.008 local terms energy: -159.140392 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.800 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -545.759225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759225 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.007 local terms energy: -150.564422 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -528.065009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.065009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.065009 (E_RNA) where: Base-Base interactions energy: -379.002 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.004 local terms energy: -149.450078 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -466.484743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.484743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.484743 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.006 local terms energy: -135.285113 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -469.186357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.186357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.186357 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.291 local terms energy: -140.126238 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -42.711 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -381.969234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969234 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.490 local terms energy: -125.388951 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -33.541 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -386.712390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.712390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712390 (E_RNA) where: Base-Base interactions energy: -276.055 where: short stacking energy: -109.335 Base-Backbone interact. energy: 0.132 local terms energy: -110.789295 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -119.801039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.801039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.801039 (E_RNA) where: Base-Base interactions energy: -39.678 where: short stacking energy: -32.969 Base-Backbone interact. energy: -0.388 local terms energy: -79.735111 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: 2.268 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -568.286538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286538 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.003 local terms energy: -162.697300 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.018 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -552.847292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847292 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.068 local terms energy: -151.223023 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -544.392915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.392915 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.250 local terms energy: -149.634950 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -44.315 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -548.467543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467543 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.051 local terms energy: -149.851387 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.801 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -533.196828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196828 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -146.732 Base-Backbone interact. energy: 0.860 local terms energy: -149.628900 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -442.559305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.559305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.559305 (E_RNA) where: Base-Base interactions energy: -315.754 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.695 local terms energy: -126.109936 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -480.052792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.052792 (E_RNA) where: Base-Base interactions energy: -339.574 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.004 local terms energy: -140.689815 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -405.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.743648 (E_RNA) where: Base-Base interactions energy: -287.944 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.909 local terms energy: -116.890230 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.084 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: 52 Temperature: 1.300000 Total energy: -398.129734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.129734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.129734 (E_RNA) where: Base-Base interactions energy: -268.172 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.194 local terms energy: -129.763614 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -34.344 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -131.103940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.103940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.103940 (E_RNA) where: Base-Base interactions energy: -56.920 where: short stacking energy: -31.081 Base-Backbone interact. energy: -0.258 local terms energy: -73.925431 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -569.722226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722226 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.230895 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -554.020500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020500 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.003 local terms energy: -152.627076 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -550.765398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.765398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765398 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -149.981 Base-Backbone interact. energy: 0.366 local terms energy: -161.136086 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -541.801580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.801580 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.001 local terms energy: -165.082960 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -529.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.932408 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.032 local terms energy: -144.415869 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -42.724 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -525.944744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.944744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944744 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.001 local terms energy: -147.012497 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -434.029915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.029915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.029915 (E_RNA) where: Base-Base interactions energy: -304.020 where: short stacking energy: -112.669 Base-Backbone interact. energy: -0.124 local terms energy: -129.885866 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -432.539247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.539247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.539247 (E_RNA) where: Base-Base interactions energy: -307.491 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.306 local terms energy: -124.743072 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -422.174274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.174274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.174274 (E_RNA) where: Base-Base interactions energy: -308.556 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.600 local terms energy: -113.018078 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -36.589 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -121.349639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.349639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.349639 (E_RNA) where: Base-Base interactions energy: -37.817 where: short stacking energy: -29.414 Base-Backbone interact. energy: -0.516 local terms energy: -83.558732 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: 3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -579.308586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308586 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.955 local terms energy: -163.933439 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -551.179492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179492 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.024 local terms energy: -162.325389 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -562.925666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925666 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.015 local terms energy: -158.636820 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -542.561524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561524 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -150.111 Base-Backbone interact. energy: 0.773 local terms energy: -155.393544 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -43.427 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -544.985687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985687 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -155.296 Base-Backbone interact. energy: 0.686 local terms energy: -154.223806 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -524.547834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.547834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547834 (E_RNA) where: Base-Base interactions energy: -380.174 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.015 local terms energy: -144.359026 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -442.252687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.252687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.252687 (E_RNA) where: Base-Base interactions energy: -319.903 where: short stacking energy: -121.995 Base-Backbone interact. energy: -0.310 local terms energy: -122.039129 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -413.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.706409 (E_RNA) where: Base-Base interactions energy: -288.357 where: short stacking energy: -117.675 Base-Backbone interact. energy: 1.013 local terms energy: -126.362829 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -395.753649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.753649 (E_RNA) where: Base-Base interactions energy: -272.922 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.078 local terms energy: -122.753308 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -121.918055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.918055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.918055 (E_RNA) where: Base-Base interactions energy: -43.676 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.461 local terms energy: -77.780942 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: 1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -577.873743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873743 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.060 local terms energy: -165.696187 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.967 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -555.073243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073243 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.053 local terms energy: -162.683310 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -552.566960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566960 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.000 local terms energy: -147.277970 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -547.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053099 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.009 local terms energy: -162.419333 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -532.279656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.279656 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.729 local terms energy: -147.611425 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -532.460221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460221 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.160 local terms energy: -139.210005 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -476.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776079 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.095 local terms energy: -141.922448 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -41.081 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -468.659178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.659178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.659178 (E_RNA) where: Base-Base interactions energy: -330.328 where: short stacking energy: -128.034 Base-Backbone interact. energy: 1.020 local terms energy: -139.350363 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -408.218154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.218154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.218154 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.283 local terms energy: -113.944969 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -128.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.664482 (E_RNA) where: Base-Base interactions energy: -54.943 where: short stacking energy: -34.605 Base-Backbone interact. energy: 6.773 local terms energy: -80.902400 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -571.154685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154685 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.004 local terms energy: -167.091708 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.039 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -559.160496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160496 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.093 local terms energy: -164.248564 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -571.754388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754388 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.123 local terms energy: -166.664426 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.745 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -545.155700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155700 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.072 local terms energy: -147.204753 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -45.308 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -538.770237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.770237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.770237 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.001 local terms energy: -157.977280 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -520.253291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.253291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253291 (E_RNA) where: Base-Base interactions energy: -384.804 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.216 local terms energy: -135.233806 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -514.318675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318675 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.021 local terms energy: -138.678434 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -470.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.168763 (E_RNA) where: Base-Base interactions energy: -340.715 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.366 local terms energy: -129.815243 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -373.546890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.546890 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.174 local terms energy: -121.179172 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -137.725248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.725248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.725248 (E_RNA) where: Base-Base interactions energy: -60.481 where: short stacking energy: -45.243 Base-Backbone interact. energy: -1.546 local terms energy: -75.697482 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -584.293398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293398 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.002 local terms energy: -169.405647 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.863 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -569.796058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796058 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.002 local terms energy: -160.057156 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -553.940068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940068 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.224 local terms energy: -155.514018 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -540.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928994 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.002 local terms energy: -140.500351 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -44.139 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.292206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.292206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.292206 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.011 local terms energy: -140.246793 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -523.923859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.923859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923859 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.014 local terms energy: -151.023908 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -513.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081469 (E_RNA) where: Base-Base interactions energy: -371.178 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.017 local terms energy: -141.886551 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -476.822485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.822485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.822485 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.159 local terms energy: -127.321226 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -402.000592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.000592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.000592 (E_RNA) where: Base-Base interactions energy: -277.774 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.333 local terms energy: -123.893470 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -132.728868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.728868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.728868 (E_RNA) where: Base-Base interactions energy: -56.248 where: short stacking energy: -45.083 Base-Backbone interact. energy: -0.379 local terms energy: -76.329701 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -571.646785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646785 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.003 local terms energy: -161.882664 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -567.217589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217589 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.019 local terms energy: -161.071715 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -554.200808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200808 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.004 local terms energy: -146.883829 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -545.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.775888 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.179 local terms energy: -151.311175 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -529.296464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296464 (E_RNA) where: Base-Base interactions energy: -375.997 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.008 local terms energy: -153.291818 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -535.999271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.999271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.999271 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.621 local terms energy: -146.069779 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -508.402408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402408 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.110 local terms energy: -143.075137 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -509.221318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.221318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221318 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.033 local terms energy: -137.178207 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -396.070751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070751 (E_RNA) where: Base-Base interactions energy: -279.768 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.094 local terms energy: -116.209090 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -28.608 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -126.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.896253 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.413 local terms energy: -84.218593 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: 6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -568.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795494 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.009 local terms energy: -166.621653 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -560.692127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692127 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.000 local terms energy: -159.025086 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -557.365483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365483 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.088 local terms energy: -150.723805 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -537.323027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.323027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323027 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.008 local terms energy: -140.540708 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -537.000937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000937 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.776 local terms energy: -149.414265 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -528.602504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602504 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.041 local terms energy: -154.309217 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -510.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.477312 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.172 local terms energy: -147.723502 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -510.865759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865759 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.142 local terms energy: -135.151664 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -395.419145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.419145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.419145 (E_RNA) where: Base-Base interactions energy: -275.667 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.280 local terms energy: -119.471879 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -124.030897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030897 (E_RNA) where: Base-Base interactions energy: -43.529 where: short stacking energy: -28.708 Base-Backbone interact. energy: 0.147 local terms energy: -80.648667 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -572.093890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093890 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.577 local terms energy: -165.311913 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -559.425515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425515 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.053 local terms energy: -151.883473 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -543.945123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.945123 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.004 local terms energy: -159.268496 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -543.879465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.879465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.879465 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.044 local terms energy: -157.610548 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.361 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -545.267132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267132 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.003 local terms energy: -140.157425 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -482.420740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.420740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.420740 (E_RNA) where: Base-Base interactions energy: -347.039 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.326 local terms energy: -135.055768 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -525.556841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.556841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.556841 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.101 local terms energy: -150.980705 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -513.215434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.215434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215434 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -141.803 Base-Backbone interact. energy: -0.769 local terms energy: -145.753805 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.590 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -435.463645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463645 (E_RNA) where: Base-Base interactions energy: -307.608 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.104 local terms energy: -127.752387 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -135.504276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.504276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.504276 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -43.486 Base-Backbone interact. energy: -0.528 local terms energy: -66.543175 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: 6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -571.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635863 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.001 local terms energy: -159.726561 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -564.815948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815948 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.002 local terms energy: -156.769483 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -544.564144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.564144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564144 (E_RNA) where: Base-Base interactions energy: -392.541 where: short stacking energy: -148.700 Base-Backbone interact. energy: 0.048 local terms energy: -152.071686 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -543.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615598 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.002 local terms energy: -152.088483 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -530.612844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.612844 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.010 local terms energy: -147.448347 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -528.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053222 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.249 local terms energy: -141.718561 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -46.150 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -494.490364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.490364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.490364 (E_RNA) where: Base-Base interactions energy: -359.360 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.217 local terms energy: -134.912746 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.116 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -496.450667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450667 (E_RNA) where: Base-Base interactions energy: -358.278 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.145 local terms energy: -138.337739 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -428.585143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.585143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.585143 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.462 local terms energy: -125.475689 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.905 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -127.327507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.327507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.327507 (E_RNA) where: Base-Base interactions energy: -51.391 where: short stacking energy: -43.571 Base-Backbone interact. energy: -0.364 local terms energy: -75.572103 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: 0.738 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -572.569480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.569480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569480 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.242 local terms energy: -162.991434 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -564.959192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959192 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.809418 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -550.346744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.346744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346744 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.079 local terms energy: -152.198009 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -543.084361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.084361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084361 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.062 local terms energy: -155.536925 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -535.565113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565113 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -149.330 Base-Backbone interact. energy: 0.229 local terms energy: -140.667657 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -531.471313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471313 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.288 local terms energy: -143.337745 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -527.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024566 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.100 local terms energy: -144.961372 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -493.797689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.797689 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.081 local terms energy: -141.367590 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -420.969869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.969869 (E_RNA) where: Base-Base interactions energy: -298.903 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.242 local terms energy: -121.824438 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -126.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.895883 (E_RNA) where: Base-Base interactions energy: -45.541 where: short stacking energy: -37.977 Base-Backbone interact. energy: 0.771 local terms energy: -84.189052 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -566.250077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.250077 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.000 local terms energy: -153.759868 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -46.946 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -563.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101522 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.469 local terms energy: -159.987888 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -559.543717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543717 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.021 local terms energy: -151.612717 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -551.167409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167409 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.008 local terms energy: -150.243537 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -514.140727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.140727 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.179 local terms energy: -121.475995 where: bonds (distance) C4'-P energy: -7.750 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -43.830 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -525.437156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437156 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.009 local terms energy: -142.598897 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -43.436 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -521.471236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471236 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.250 local terms energy: -138.550632 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -416.388185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.388185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.388185 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.574 local terms energy: -124.759832 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -480.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.921579 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.140 local terms energy: -119.120505 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -134.871324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.871324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.871324 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.505 local terms energy: -86.377133 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -572.160534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160534 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.043 local terms energy: -162.129507 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -568.245945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245945 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.021 local terms energy: -167.144781 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -545.998822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998822 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.019 local terms energy: -150.688361 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -554.702388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702388 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.413 local terms energy: -159.165819 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -522.707918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707918 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.679 local terms energy: -135.191905 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -516.223075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.223075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223075 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.242 local terms energy: -141.259325 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -526.921496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921496 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.063 local terms energy: -141.922774 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -435.200558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.200558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.200558 (E_RNA) where: Base-Base interactions energy: -307.382 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.075 local terms energy: -127.743279 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -484.381226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381226 (E_RNA) where: Base-Base interactions energy: -348.675 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.351 local terms energy: -135.355344 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.460 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -123.469817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.469817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.469817 (E_RNA) where: Base-Base interactions energy: -44.351 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.680 local terms energy: -78.438766 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -570.975008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975008 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.004 local terms energy: -170.267646 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -564.836784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836784 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.005234 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.439 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -551.497873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497873 (E_RNA) where: Base-Base interactions energy: -391.731 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.240 local terms energy: -159.526952 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -551.369785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369785 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.004 local terms energy: -150.715108 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -527.464440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464440 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.027 local terms energy: -141.154818 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -530.285318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.285318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.285318 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.001 local terms energy: -147.615784 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -523.720913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.720913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.720913 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.296 local terms energy: -145.514543 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -525.388563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388563 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.002 local terms energy: -152.157337 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -442.030447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.030447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.030447 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.004 local terms energy: -125.760885 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -38.098 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -162.746215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.746215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.746215 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -42.207 Base-Backbone interact. energy: -1.028 local terms energy: -91.742024 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -8.994 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -577.227779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227779 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.000 local terms energy: -168.976362 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -569.556477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556477 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.007 local terms energy: -165.871562 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -561.541397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541397 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.003 local terms energy: -160.905192 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -44.371 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -532.673054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.673054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.673054 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.011 local terms energy: -145.836784 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -545.483536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483536 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.004 local terms energy: -153.286769 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -542.615915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615915 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.002 local terms energy: -152.296253 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.355 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: 66 Temperature: 1.200000 Total energy: -524.567671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.567671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567671 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.002 local terms energy: -144.380963 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -522.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136483 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.376 local terms energy: -138.663851 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -471.860508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.860508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.860508 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.112 local terms energy: -115.342808 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -156.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.905425 (E_RNA) where: Base-Base interactions energy: -77.017 where: short stacking energy: -39.865 Base-Backbone interact. energy: 1.149 local terms energy: -81.037455 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -570.771653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771653 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.239 local terms energy: -169.974848 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -565.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372664 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.198 local terms energy: -154.315488 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -543.003179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003179 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.083 local terms energy: -148.752418 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -541.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232162 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.002 local terms energy: -151.564370 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -529.280303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.280303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280303 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.013 local terms energy: -143.118168 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.969 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -527.103166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.103166 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.009 local terms energy: -144.794056 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -511.735547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.735547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.735547 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.044 local terms energy: -136.519130 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -499.230091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.230091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.230091 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -138.317 Base-Backbone interact. energy: -1.046 local terms energy: -136.308209 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -45.667 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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -496.067145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067145 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.150 local terms energy: -133.884894 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -118.643258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.643258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.643258 (E_RNA) where: Base-Base interactions energy: -54.913 where: short stacking energy: -27.049 Base-Backbone interact. energy: 1.424 local terms energy: -65.154183 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: 13.597 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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -581.206943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206943 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.045 local terms energy: -166.110940 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -559.316651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316651 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.010 local terms energy: -156.409183 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -558.139826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139826 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.007 local terms energy: -154.357302 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -46.376 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -545.726117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.726117 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.212 local terms energy: -149.831980 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.253 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064929 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.012 local terms energy: -152.918211 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.971 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -534.618443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.618443 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.161 local terms energy: -149.620892 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -510.436880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.436880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.436880 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.033 local terms energy: -139.196609 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -498.095057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095057 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.116 local terms energy: -130.884566 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -489.052600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.052600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.052600 (E_RNA) where: Base-Base interactions energy: -341.916 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.433 local terms energy: -146.703534 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -136.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.790628 (E_RNA) where: Base-Base interactions energy: -60.624 where: short stacking energy: -40.486 Base-Backbone interact. energy: -3.322 local terms energy: -72.844669 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -578.504435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504435 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.001 local terms energy: -164.133335 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -566.105075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105075 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.135 local terms energy: -163.536085 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.409 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: 69 Temperature: 1.000000 Total energy: -548.664455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.664455 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.002 local terms energy: -154.491232 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -47.418 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -535.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.410987 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.088 local terms energy: -145.538777 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -524.605691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605691 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.015 local terms energy: -146.969223 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -524.711423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711423 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.047 local terms energy: -139.423689 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.578 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -514.165559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.165559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165559 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.108 local terms energy: -136.276261 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -502.813998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813998 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -135.395 Base-Backbone interact. energy: 0.095 local terms energy: -141.373554 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -485.977896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977896 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.011 local terms energy: -137.271849 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -127.425240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.425240 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.329 local terms energy: -80.981564 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: 4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -566.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960534 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.339 local terms energy: -154.756035 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -569.490778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490778 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.091 local terms energy: -166.540418 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -554.443601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443601 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.131 local terms energy: -159.045846 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -537.687475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687475 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.010 local terms energy: -145.430793 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -529.442285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.442285 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.100 local terms energy: -154.016709 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -523.175459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.175459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.175459 (E_RNA) where: Base-Base interactions energy: -379.237 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.048 local terms energy: -143.890754 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -41.312 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: 70 Temperature: 1.200000 Total energy: -492.354002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.354002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354002 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -145.040 Base-Backbone interact. energy: 0.119 local terms energy: -130.505816 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -43.558 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -504.372532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372532 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.026 local terms energy: -141.881979 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -452.422445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422445 (E_RNA) where: Base-Base interactions energy: -312.835 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.119 local terms energy: -141.820739 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -140.447687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.447687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.447687 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.609 local terms energy: -72.140705 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: 0.655 tors. eta vs tors. theta energy: 2.334 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -565.197317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197317 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.003 local terms energy: -160.812472 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -48.117 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -568.477408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477408 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.003 local terms energy: -167.596555 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -547.703023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703023 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.049 local terms energy: -149.719446 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -541.223297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223297 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.106 local terms energy: -149.923555 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -540.599329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599329 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.508 local terms energy: -151.476990 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -525.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.494228 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.034 local terms energy: -143.916253 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.820 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -469.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.603073 (E_RNA) where: Base-Base interactions energy: -339.898 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.112 local terms energy: -129.593092 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -455.441236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.441236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441236 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.016 local terms energy: -139.974587 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -484.010387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010387 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.075 local terms energy: -145.939421 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -125.701397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.701397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.701397 (E_RNA) where: Base-Base interactions energy: -36.945 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.244 local terms energy: -88.512735 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -568.985193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985193 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.009 local terms energy: -159.861005 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -562.438144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438144 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.010 local terms energy: -160.648897 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -556.065775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065775 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.001 local terms energy: -161.004624 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -536.975028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.975028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.975028 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.005 local terms energy: -151.212470 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -540.260402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260402 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.001 local terms energy: -150.936181 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -518.217685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217685 (E_RNA) where: Base-Base interactions energy: -366.336 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.253 local terms energy: -151.628793 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -461.577703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.577703 (E_RNA) where: Base-Base interactions energy: -332.215 where: short stacking energy: -124.407 Base-Backbone interact. energy: 0.007 local terms energy: -129.368838 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -33.646 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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -520.912891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.912891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912891 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.021 local terms energy: -143.208272 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -42.656 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -453.563884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.563884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.563884 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.024 local terms energy: -131.747752 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -36.404 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -135.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.299115 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.293 local terms energy: -95.125115 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -571.621268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.621268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621268 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.001 local terms energy: -167.796731 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -558.018311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018311 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.124 local terms energy: -160.144159 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -556.101275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.101275 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.003 local terms energy: -147.452693 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -509.862569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.862569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.862569 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.003 local terms energy: -155.165801 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -41.006 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -529.051958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051958 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.005 local terms energy: -145.552682 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -476.846204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.846204 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.239 local terms energy: -134.685243 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -39.315 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -495.312980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.312980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.312980 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -135.191 Base-Backbone interact. energy: -0.016 local terms energy: -141.376021 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.409 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.123487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.123487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123487 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.107 local terms energy: -133.459844 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -40.289 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -472.220489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.220489 (E_RNA) where: Base-Base interactions energy: -346.686 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.030 local terms energy: -125.504092 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -39.916 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -128.233338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.233338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.233338 (E_RNA) where: Base-Base interactions energy: -37.630 where: short stacking energy: -34.534 Base-Backbone interact. energy: 1.860 local terms energy: -92.463546 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -565.376245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376245 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.552999 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -562.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.099764 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.213 local terms energy: -155.789726 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -555.277400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277400 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.003 local terms energy: -148.192236 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -527.375904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375904 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.265 local terms energy: -147.269278 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -545.431453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.431453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431453 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.122 local terms energy: -162.666021 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -476.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599471 (E_RNA) where: Base-Base interactions energy: -348.567 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.051 local terms energy: -127.981608 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -516.097731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.097731 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.289 local terms energy: -137.215402 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -42.318 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -500.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.573317 (E_RNA) where: Base-Base interactions energy: -359.896 where: short stacking energy: -144.390 Base-Backbone interact. energy: 3.190 local terms energy: -143.867001 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -478.870464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.870464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870464 (E_RNA) where: Base-Base interactions energy: -352.628 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.020 local terms energy: -126.222076 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -126.019812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.019812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.019812 (E_RNA) where: Base-Base interactions energy: -49.069 where: short stacking energy: -45.516 Base-Backbone interact. energy: 0.097 local terms energy: -77.047039 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -566.872215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.872215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.872215 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -165.486845 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -558.997932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997932 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.012 local terms energy: -155.819083 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -558.833775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833775 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.003 local terms energy: -159.985219 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -540.044832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.044832 (E_RNA) where: Base-Base interactions energy: -378.528 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.014 local terms energy: -161.502163 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -524.059127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059127 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.150 local terms energy: -142.190801 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -523.744599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.744599 (E_RNA) where: Base-Base interactions energy: -387.542 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.018 local terms energy: -136.185272 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -488.329694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329694 (E_RNA) where: Base-Base interactions energy: -349.452 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.384 local terms energy: -138.493746 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.962 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -514.943629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943629 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.179 local terms energy: -128.764552 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -508.574491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.574491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.574491 (E_RNA) where: Base-Base interactions energy: -364.761 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.138 local terms energy: -144.231627 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -119.866917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.866917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.866917 (E_RNA) where: Base-Base interactions energy: -39.474 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.913 local terms energy: -79.480052 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: 8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -567.499519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499519 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.008 local terms energy: -162.430901 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -562.062486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062486 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.310 local terms energy: -157.115118 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -565.578057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.578057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578057 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.157 local terms energy: -158.840089 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.055 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -541.493626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493626 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.289 local terms energy: -141.059790 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -44.166 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -533.056131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.056131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.056131 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.075 local terms energy: -130.339411 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -42.689 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -531.602681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602681 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.416 local terms energy: -144.630816 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -42.150 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -520.211416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.211416 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.067 local terms energy: -147.053884 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.746 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: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -516.545626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545626 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.160 local terms energy: -138.141822 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -44.646 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -498.595061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.595061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.595061 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.423 local terms energy: -135.904223 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -123.474548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.474548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.474548 (E_RNA) where: Base-Base interactions energy: -44.587 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.491 local terms energy: -78.396458 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: 4.846 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -573.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409547 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.003 local terms energy: -162.545840 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -561.673381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673381 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.453 local terms energy: -163.590938 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -559.863594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863594 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.123 local terms energy: -151.205141 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.315 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -541.981173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.981173 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.010 local terms energy: -149.945678 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -529.864377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864377 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.003 local terms energy: -146.658064 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -533.785378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.785378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785378 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.004 local terms energy: -144.949406 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -521.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.285816 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.186 local terms energy: -139.290154 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -45.493 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -483.878486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.878486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878486 (E_RNA) where: Base-Base interactions energy: -351.053 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.352 local terms energy: -132.473725 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -484.902498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902498 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.007 local terms energy: -143.985675 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -132.863915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.863915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.863915 (E_RNA) where: Base-Base interactions energy: -49.976 where: short stacking energy: -36.771 Base-Backbone interact. energy: -0.355 local terms energy: -82.532862 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: 7.756 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -573.810059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810059 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.203 local terms energy: -167.338142 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -567.742542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742542 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.007 local terms energy: -162.971073 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.906 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -541.113570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113570 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.012 local terms energy: -150.825597 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -549.820996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820996 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.239 local terms energy: -156.394688 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -540.014803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014803 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.017 local terms energy: -146.023509 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -528.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576803 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.011 local terms energy: -138.300348 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -525.376264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376264 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.002 local terms energy: -147.196175 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -501.835615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.835615 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -138.023 Base-Backbone interact. energy: -0.080 local terms energy: -137.276013 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -491.987498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.987498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.987498 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -134.928 Base-Backbone interact. energy: 2.257 local terms energy: -132.046787 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -43.577 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -127.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.368544 (E_RNA) where: Base-Base interactions energy: -57.507 where: short stacking energy: -33.109 Base-Backbone interact. energy: -1.049 local terms energy: -68.812128 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -569.588507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588507 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.082 local terms energy: -164.048060 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -567.430665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430665 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.240 local terms energy: -161.954778 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -540.173880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173880 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.052 local terms energy: -144.227464 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -548.396706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396706 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.002 local terms energy: -148.634420 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -553.128838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128838 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.421 local terms energy: -153.058020 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.187 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -521.530653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.530653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530653 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.018 local terms energy: -140.320204 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -509.343112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.343112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.343112 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.133 local terms energy: -137.231919 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -503.165678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.165678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.165678 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.029 local terms energy: -141.272160 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -499.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.895457 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.135 local terms energy: -143.081816 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -126.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.805368 (E_RNA) where: Base-Base interactions energy: -38.843 where: short stacking energy: -33.355 Base-Backbone interact. energy: -1.189 local terms energy: -86.773135 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -572.425808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425808 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -154.194 Base-Backbone interact. energy: 0.035 local terms energy: -172.418690 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -566.074602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.074602 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.021 local terms energy: -167.986299 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -47.437 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: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -560.689147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689147 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.272 local terms energy: -163.827696 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -533.022048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.022048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.022048 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.097 local terms energy: -144.184469 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -539.780689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.780689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.780689 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.010 local terms energy: -146.054399 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -525.965385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.965385 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.002 local terms energy: -155.540017 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -513.316568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.316568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316568 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.028 local terms energy: -145.443596 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -44.064 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -476.357471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.357471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.357471 (E_RNA) where: Base-Base interactions energy: -343.254 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.295 local terms energy: -132.808046 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -487.883158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.883158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883158 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.006 local terms energy: -143.900245 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -121.003286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.003286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.003286 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.387 local terms energy: -77.858419 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: 2.102 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -574.129217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129217 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.001 local terms energy: -166.626627 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -52.425 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -563.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043484 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.050 local terms energy: -154.085623 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -550.793238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.793238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.793238 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.158 local terms energy: -152.411457 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -529.528703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.528703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528703 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.402 local terms energy: -146.253441 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -522.549925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.549925 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.110 local terms energy: -143.598565 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -513.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475623 (E_RNA) where: Base-Base interactions energy: -366.050 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.006 local terms energy: -147.419612 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -529.129595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129595 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -153.645 Base-Backbone interact. energy: 0.746 local terms energy: -145.880276 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -455.062734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.062734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.062734 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.017 local terms energy: -128.951948 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -466.272107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.272107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.272107 (E_RNA) where: Base-Base interactions energy: -333.235 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.087 local terms energy: -132.950364 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -40.611 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -128.422056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.422056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.422056 (E_RNA) where: Base-Base interactions energy: -45.208 where: short stacking energy: -45.208 Base-Backbone interact. energy: -1.289 local terms energy: -81.924553 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.053 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -569.674925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674925 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.004 local terms energy: -159.201127 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.702 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -570.186686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186686 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.426 local terms energy: -158.146017 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -539.281439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281439 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.040 local terms energy: -147.976364 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -45.922 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -550.488070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.488070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488070 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.095 local terms energy: -158.446919 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -537.519267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519267 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.179 local terms energy: -132.604347 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -514.785639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785639 (E_RNA) where: Base-Base interactions energy: -374.375 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.344 local terms energy: -140.066895 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -39.643 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -526.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471823 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -151.998 Base-Backbone interact. energy: 0.040 local terms energy: -139.835067 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -498.313068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.313068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313068 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.024 local terms energy: -128.789519 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -447.499310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.499310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.499310 (E_RNA) where: Base-Base interactions energy: -323.299 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.169 local terms energy: -124.147685 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -122.086794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.086794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.086794 (E_RNA) where: Base-Base interactions energy: -43.672 where: short stacking energy: -37.877 Base-Backbone interact. energy: 1.415 local terms energy: -79.829998 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -570.432246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432246 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.177 local terms energy: -164.665369 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -578.844321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844321 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.015 local terms energy: -163.598457 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -551.269135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.269135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269135 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.011 local terms energy: -151.621316 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -537.457991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.457991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457991 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.166 local terms energy: -154.103700 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -535.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.607229 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.704 local terms energy: -157.378126 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -523.268674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.268674 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.009 local terms energy: -137.019293 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -506.049659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.049659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049659 (E_RNA) where: Base-Base interactions energy: -367.287 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.008 local terms energy: -139.085606 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -521.263066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.263066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263066 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.002 local terms energy: -148.297440 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -439.699388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.699388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.699388 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.489 local terms energy: -117.134512 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -37.776 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -135.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.978194 (E_RNA) where: Base-Base interactions energy: -57.197 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.506 local terms energy: -78.275530 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -565.238803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238803 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.322 local terms energy: -158.714717 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -562.627046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627046 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.045 local terms energy: -165.566829 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.638 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -558.246014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246014 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.004 local terms energy: -161.544512 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -549.805079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805079 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.005 local terms energy: -157.488340 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.113 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -531.019744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019744 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.022 local terms energy: -148.184800 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -525.309166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309166 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.643 local terms energy: -148.428528 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -522.927668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.927668 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.001 local terms energy: -139.186695 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -491.195429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.195429 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.129 local terms energy: -129.014014 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -470.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.254665 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -131.864 Base-Backbone interact. energy: 0.764 local terms energy: -126.515774 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -42.183 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -129.803764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.803764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.803764 (E_RNA) where: Base-Base interactions energy: -54.878 where: short stacking energy: -35.962 Base-Backbone interact. energy: 2.850 local terms energy: -77.775762 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -575.110885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110885 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.003 local terms energy: -171.011169 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -558.479783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479783 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.001 local terms energy: -155.464495 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.213 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -552.643452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643452 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.015 local terms energy: -157.372842 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -536.952111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.952111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952111 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.240 local terms energy: -150.382130 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -551.792628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792628 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.102 local terms energy: -148.087189 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.742551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742551 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.002 local terms energy: -152.702319 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -510.578915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.578915 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.085 local terms energy: -131.529193 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -42.701 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -495.344860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.344860 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.179 local terms energy: -136.503298 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -40.628 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -482.227057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.227057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227057 (E_RNA) where: Base-Base interactions energy: -356.968 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.195 local terms energy: -125.064388 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.382 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -126.804486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.804486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.804486 (E_RNA) where: Base-Base interactions energy: -46.390 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.384 local terms energy: -80.029721 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: 1.315 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -568.607335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607335 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.546 local terms energy: -158.059489 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.450 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -569.248206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.248206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248206 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.290 local terms energy: -166.629456 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -549.701235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.701235 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.294 local terms energy: -156.285057 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -549.932070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.932070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.932070 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.002 local terms energy: -156.260460 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.632 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -537.045057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.045057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045057 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.000 local terms energy: -149.923875 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -508.424681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.424681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.424681 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.084 local terms energy: -135.767998 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -508.611755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611755 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.149 local terms energy: -140.324069 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -502.796905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.796905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796905 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.037 local terms energy: -137.499655 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -42.306 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -474.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366019 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -141.421 Base-Backbone interact. energy: 1.280 local terms energy: -125.974048 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -40.098 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -122.858048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.858048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858048 (E_RNA) where: Base-Base interactions energy: -46.442 where: short stacking energy: -34.543 Base-Backbone interact. energy: -1.332 local terms energy: -75.083499 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -559.928146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928146 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.005 local terms energy: -162.052171 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -560.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002429 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.004 local terms energy: -159.157033 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -558.253525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253525 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.006 local terms energy: -162.807713 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -551.624549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624549 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.022 local terms energy: -163.083174 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -538.901882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901882 (E_RNA) where: Base-Base interactions energy: -384.534 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.004 local terms energy: -154.364653 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -521.842316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.842316 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.113 local terms energy: -136.464977 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -530.479752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479752 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.178 local terms energy: -143.910507 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.197 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: 87 Temperature: 1.250000 Total energy: -493.001688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.001688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001688 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.002 local terms energy: -136.161412 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -503.591161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.591161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.591161 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.004 local terms energy: -136.688664 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -42.783 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -130.487804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.487804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.487804 (E_RNA) where: Base-Base interactions energy: -48.472 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.359 local terms energy: -82.621967 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -566.438906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438906 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.295 local terms energy: -167.153897 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -553.480161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.480161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480161 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.000 local terms energy: -156.901770 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -546.247917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247917 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.062 local terms energy: -151.843959 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -549.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709551 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.028 local terms energy: -164.756306 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -524.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210599 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.362 local terms energy: -146.668968 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -533.401559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401559 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.032 local terms energy: -152.243505 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -522.312119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312119 (E_RNA) where: Base-Base interactions energy: -369.634 where: short stacking energy: -140.083 Base-Backbone interact. energy: 0.076 local terms energy: -152.754675 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -519.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.644834 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.305 local terms energy: -148.118757 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -492.865560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.865560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.865560 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.043 local terms energy: -123.092600 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.770 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -135.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.341658 (E_RNA) where: Base-Base interactions energy: -64.097 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.658 local terms energy: -70.585925 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -575.379434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379434 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.033 local terms energy: -162.843760 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.653 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: 89 Temperature: 0.950000 Total energy: -556.796695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796695 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.006 local terms energy: -158.759914 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -44.350 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -545.622384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.622384 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.016 local terms energy: -146.567670 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -545.596574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596574 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.010 local terms energy: -147.049032 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -46.550 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -520.192474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192474 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.084 local terms energy: -142.618686 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -527.891604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.891604 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.089 local terms energy: -144.491061 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -543.193337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.193337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.193337 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.134 local terms energy: -154.379019 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -513.629758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629758 (E_RNA) where: Base-Base interactions energy: -379.661 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.022 local terms energy: -133.946975 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -41.616 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -480.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376092 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.211 local terms energy: -135.282661 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -124.010270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.010270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.010270 (E_RNA) where: Base-Base interactions energy: -35.396 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.541 local terms energy: -88.073228 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -566.558120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558120 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.012 local terms energy: -156.179150 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -565.808131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.808131 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.654858 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.068 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -551.414439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414439 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.001 local terms energy: -158.248370 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -544.623834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623834 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.009 local terms energy: -156.099666 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -528.245712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.245712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245712 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.261 local terms energy: -135.102885 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.856 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: 90 Temperature: 1.150000 Total energy: -525.744992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.744992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744992 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.600 local terms energy: -142.047069 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -517.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249834 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.014 local terms energy: -141.652017 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -507.265496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.265496 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -145.552 Base-Backbone interact. energy: -1.196 local terms energy: -132.996050 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -494.892924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.892924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.892924 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.277 local terms energy: -133.112009 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -123.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.389331 (E_RNA) where: Base-Base interactions energy: -44.599 where: short stacking energy: -28.533 Base-Backbone interact. energy: 0.430 local terms energy: -81.197162 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -562.252970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252970 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.173 local terms energy: -160.295814 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -556.278376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278376 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.047 local terms energy: -159.163279 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -562.067010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067010 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.042 local terms energy: -165.842697 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -527.824080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824080 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.080 local terms energy: -144.516488 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -530.526357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526357 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.008 local terms energy: -147.736542 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -539.711276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.711276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711276 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.001 local terms energy: -140.106288 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -45.601 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -524.519385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519385 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.005 local terms energy: -136.465350 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -46.277 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -511.880083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.880083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.880083 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.078 local terms energy: -137.654929 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -497.238099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238099 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.092 local terms energy: -142.534344 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -119.501397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.501397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.501397 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -41.364 Base-Backbone interact. energy: -1.006 local terms energy: -78.105007 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -570.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080581 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.125 local terms energy: -154.726899 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -559.316208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316208 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.296 local terms energy: -155.769795 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -553.392045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392045 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.002 local terms energy: -148.948312 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -548.443326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.443326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443326 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.010 local terms energy: -142.068817 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -546.580372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580372 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.004 local terms energy: -141.805866 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -521.382056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.382056 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -154.974 Base-Backbone interact. energy: 2.974 local terms energy: -145.283282 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -523.607557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.607557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.607557 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.053 local terms energy: -136.918382 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -507.853798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.853798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.853798 (E_RNA) where: Base-Base interactions energy: -372.041 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.005 local terms energy: -135.807936 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -496.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737633 (E_RNA) where: Base-Base interactions energy: -354.654 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.089 local terms energy: -141.995413 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -124.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.783213 (E_RNA) where: Base-Base interactions energy: -50.626 where: short stacking energy: -33.491 Base-Backbone interact. energy: -0.991 local terms energy: -73.165699 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -572.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342794 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.009 local terms energy: -170.369265 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -563.967612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967612 (E_RNA) where: Base-Base interactions energy: -405.962 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.209 local terms energy: -157.796434 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -549.395616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395616 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.001 local terms energy: -164.150731 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -539.371975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.371975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.371975 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.239 local terms energy: -146.717723 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -529.726987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726987 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.043 local terms energy: -144.479393 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -530.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.868475 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.581 local terms energy: -154.920409 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.573 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -526.680278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.680278 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.414 local terms energy: -149.608113 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -491.455057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.455057 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.009 local terms energy: -130.368841 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -42.568 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -502.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078739 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.204 local terms energy: -135.629849 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.890219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.890219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.890219 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -35.172 Base-Backbone interact. energy: 2.129 local terms energy: -83.948320 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: 4.903 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: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -570.857599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857599 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.251 local terms energy: -170.545685 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -565.958757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958757 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.001 local terms energy: -167.461541 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -47.071 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -551.959737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959737 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.008 local terms energy: -158.233646 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -554.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.640772 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.630 local terms energy: -156.237461 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -535.146087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146087 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.002 local terms energy: -134.290085 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.452 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -524.497747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.497747 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.008 local terms energy: -143.940846 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -524.867782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.867782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867782 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.023 local terms energy: -133.972358 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -496.617671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.617671 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.070 local terms energy: -145.201362 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -490.214708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.214708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214708 (E_RNA) where: Base-Base interactions energy: -362.152 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.185 local terms energy: -128.298665 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -136.987710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.987710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.987710 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -38.547 Base-Backbone interact. energy: 0.299 local terms energy: -84.759188 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -571.037555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037555 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.003 local terms energy: -166.230532 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.262 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -566.106158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106158 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.002 local terms energy: -160.923686 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.120 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -542.429872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.429872 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.239 local terms energy: -149.498009 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -525.931496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.931496 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.223 local terms energy: -147.589195 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -533.693726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.693726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693726 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.186 local terms energy: -153.684456 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -533.295575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295575 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.024 local terms energy: -141.822385 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -525.834035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834035 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.003 local terms energy: -137.648942 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -505.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044649 (E_RNA) where: Base-Base interactions energy: -365.985 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.119 local terms energy: -138.940349 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -490.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.676122 (E_RNA) where: Base-Base interactions energy: -356.576 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.027 local terms energy: -134.072994 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -40.874 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -124.845690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.845690 (E_RNA) where: Base-Base interactions energy: -40.902 where: short stacking energy: -31.958 Base-Backbone interact. energy: -0.792 local terms energy: -83.151359 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -562.613388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613388 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.975 local terms energy: -157.575207 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -563.543142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543142 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.004 local terms energy: -167.886904 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -550.885196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885196 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.014 local terms energy: -152.498719 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -528.004755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.004755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004755 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.024 local terms energy: -142.529731 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -42.389 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -540.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108269 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.497 local terms energy: -157.499877 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.862340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.862340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862340 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.300 local terms energy: -138.485902 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -521.137085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.137085 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.009 local terms energy: -150.139105 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -519.202316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.202316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.202316 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.117501 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.477 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -502.434317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.434317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.434317 (E_RNA) where: Base-Base interactions energy: -363.531 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.130 local terms energy: -138.773982 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -121.917003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.917003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.917003 (E_RNA) where: Base-Base interactions energy: -51.192 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.557 local terms energy: -70.168265 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: 2.777 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: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -559.801270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801270 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.020 local terms energy: -153.428763 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -566.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210894 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.002 local terms energy: -157.504201 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.880 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -558.783755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783755 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.006 local terms energy: -161.636593 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -520.159989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.159989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.159989 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.191 local terms energy: -148.480963 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -543.040961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040961 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.137 local terms energy: -153.432016 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -525.533795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.533795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.533795 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.050 local terms energy: -141.292779 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -521.717394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717394 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.025 local terms energy: -149.856950 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -538.026509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026509 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.122 local terms energy: -153.564185 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.410 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -503.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.716953 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -145.898 Base-Backbone interact. energy: 0.943 local terms energy: -140.446146 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -141.634235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.634235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.634235 (E_RNA) where: Base-Base interactions energy: -59.675 where: short stacking energy: -41.561 Base-Backbone interact. energy: -0.442 local terms energy: -81.517578 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -573.399670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399670 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.004 local terms energy: -163.852139 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -561.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548636 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.059 local terms energy: -169.625198 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.056 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -557.571187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.571187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571187 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.001 local terms energy: -157.560627 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -527.771852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.771852 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.753 local terms energy: -155.122499 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -43.242 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -539.903070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903070 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.588 local terms energy: -148.345595 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -532.148923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.148923 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.054 local terms energy: -145.232423 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.942722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942722 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.318 local terms energy: -145.030220 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -510.181671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.181671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181671 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.009 local terms energy: -136.295893 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -511.521908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521908 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -137.944 Base-Backbone interact. energy: 0.225 local terms energy: -145.732963 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -120.828328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.828328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.828328 (E_RNA) where: Base-Base interactions energy: -20.105 where: short stacking energy: -16.388 Base-Backbone interact. energy: -0.457 local terms energy: -100.266562 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -2.554 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -573.559896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.559896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559896 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.001 local terms energy: -162.712664 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -568.856256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856256 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.008 local terms energy: -161.069129 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.808 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -553.224597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.224597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224597 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.001 local terms energy: -151.431176 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -545.155919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155919 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.029 local terms energy: -149.243371 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -539.957420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.957420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957420 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.013 local terms energy: -157.991309 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -44.967 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -529.751451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751451 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.017 local terms energy: -146.323458 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.307 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -518.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026512 (E_RNA) where: Base-Base interactions energy: -378.082 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.113 local terms energy: -139.831208 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.735 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -521.368288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.368288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368288 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.004 local terms energy: -139.419077 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -454.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939835 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.010 local terms energy: -126.134966 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -127.000666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.000666 (E_RNA) where: Base-Base interactions energy: -44.484 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.844 local terms energy: -81.914121 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: 10.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -558.234208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.234208 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.008 local terms energy: -152.496610 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -570.665179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665179 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.020 local terms energy: -162.749412 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.399 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -545.959451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959451 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.189 local terms energy: -143.286931 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -45.728 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -535.748811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748811 (E_RNA) where: Base-Base interactions energy: -381.379 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.042 local terms energy: -154.327519 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -531.970896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.970896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970896 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.005 local terms energy: -146.617509 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.487733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487733 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.297 local terms energy: -152.673395 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -46.003 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -537.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990510 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.000 local terms energy: -146.450600 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -513.993871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.993871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993871 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.180 local terms energy: -148.027560 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.404 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -466.305611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.305611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.305611 (E_RNA) where: Base-Base interactions energy: -334.274 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.007 local terms energy: -132.024742 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -40.007 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -124.649034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.649034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.649034 (E_RNA) where: Base-Base interactions energy: -37.487 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.680 local terms energy: -86.481359 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -567.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983449 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.001 local terms energy: -164.545852 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -565.983800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983800 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.014200 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -555.383078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383078 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.002 local terms energy: -152.612178 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -540.259598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.259598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259598 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.016 local terms energy: -158.439148 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -528.928776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.928776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.928776 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.384 local terms energy: -146.340536 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -511.520986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520986 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.020 local terms energy: -138.040663 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -518.237930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.237930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.237930 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.006 local terms energy: -141.603646 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -493.766779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.766779 (E_RNA) where: Base-Base interactions energy: -363.119 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.011 local terms energy: -130.636880 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -501.185228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.185228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185228 (E_RNA) where: Base-Base interactions energy: -374.419 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.145 local terms energy: -126.622057 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -124.036664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.036664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.036664 (E_RNA) where: Base-Base interactions energy: -38.969 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.501 local terms energy: -84.791759 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -581.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852133 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.002 local terms energy: -170.574102 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -566.547957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547957 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.001 local terms energy: -158.526182 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -549.349333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349333 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -156.097 Base-Backbone interact. energy: 3.014 local terms energy: -147.623144 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -543.871955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871955 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.001 local terms energy: -147.945441 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.905 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -507.963909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.963909 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.069 local terms energy: -136.511079 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -512.520292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520292 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.209 local terms energy: -138.844390 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -524.598845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598845 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.284 local terms energy: -141.083807 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -472.618247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.618247 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.441 local terms energy: -133.322446 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -475.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.983730 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.576 local terms energy: -136.566532 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -118.157594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.157594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.157594 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -33.122 Base-Backbone interact. energy: 1.056 local terms energy: -77.327723 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -567.220374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220374 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.077 local terms energy: -166.960935 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -557.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861092 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.017 local terms energy: -154.663073 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.943 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -548.233097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233097 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -142.403 Base-Backbone interact. energy: 0.161 local terms energy: -157.209031 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -552.391120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391120 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.005 local terms energy: -151.707749 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -521.415730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.415730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.415730 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.319 local terms energy: -143.962585 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -536.951475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.951475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.951475 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.090491 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -498.782778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.782778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.782778 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.031 local terms energy: -130.066587 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -511.148706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148706 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.002 local terms energy: -140.706356 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -43.355 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -489.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.264123 (E_RNA) where: Base-Base interactions energy: -356.489 where: short stacking energy: -133.372 Base-Backbone interact. energy: 0.397 local terms energy: -133.171667 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -123.103603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.103603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.103603 (E_RNA) where: Base-Base interactions energy: -44.315 where: short stacking energy: -25.832 Base-Backbone interact. energy: -1.414 local terms energy: -77.374868 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -566.098875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098875 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -154.436 Base-Backbone interact. energy: 0.950 local terms energy: -168.329300 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -566.414224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.414224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414224 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.046836 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -551.808559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808559 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.010 local terms energy: -151.424150 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -532.925455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925455 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.016 local terms energy: -145.824191 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -527.253015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.253015 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -150.053 Base-Backbone interact. energy: 0.563 local terms energy: -149.743259 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -505.235033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.235033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235033 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.027 local terms energy: -153.910441 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -528.036602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.036602 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.005 local terms energy: -140.013347 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -491.519251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.519251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.519251 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.602 local terms energy: -135.630737 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -470.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464232 (E_RNA) where: Base-Base interactions energy: -339.510 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.179 local terms energy: -130.775593 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -135.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.573563 (E_RNA) where: Base-Base interactions energy: -50.021 where: short stacking energy: -40.697 Base-Backbone interact. energy: 0.722 local terms energy: -86.274346 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -569.718508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718508 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.007 local terms energy: -162.135700 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -553.465925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465925 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.001 local terms energy: -155.808575 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -557.896026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896026 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.043 local terms energy: -155.025697 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -515.932227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.932227 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.388 local terms energy: -133.088197 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -531.737905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.737905 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.037 local terms energy: -151.878118 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -530.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182969 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.083 local terms energy: -143.878083 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.379 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -481.386018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386018 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -139.371 Base-Backbone interact. energy: 1.660 local terms energy: -129.495902 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -473.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110532 (E_RNA) where: Base-Base interactions energy: -338.460 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.022 local terms energy: -134.627825 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -40.189 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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -480.056826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056826 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -134.239 Base-Backbone interact. energy: -1.241 local terms energy: -126.464716 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -131.663408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.663408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.663408 (E_RNA) where: Base-Base interactions energy: -51.684 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.348 local terms energy: -79.631308 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -570.238523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238523 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.046 local terms energy: -169.075831 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -550.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311131 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.008 local terms energy: -142.316977 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -554.310829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.310829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310829 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.001 local terms energy: -150.163561 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -525.468740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468740 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.092 local terms energy: -152.761637 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -540.971571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.971571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971571 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.298 local terms energy: -146.962677 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.899 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -525.482226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.482226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.482226 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.047 local terms energy: -144.243067 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -518.529121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.529121 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.010 local terms energy: -142.531811 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -479.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987130 (E_RNA) where: Base-Base interactions energy: -344.138 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.120 local terms energy: -136.622981 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -481.763252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763252 (E_RNA) where: Base-Base interactions energy: -349.015 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.010 local terms energy: -135.272870 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -135.249478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.249478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.249478 (E_RNA) where: Base-Base interactions energy: -52.287 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.411 local terms energy: -82.551516 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -5.612 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -574.209663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.209663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209663 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -160.074 Base-Backbone interact. energy: 0.917 local terms energy: -162.772101 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -568.556935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556935 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.002 local terms energy: -159.472587 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -553.295232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.295232 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.059 local terms energy: -164.959726 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -542.089008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089008 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.001 local terms energy: -144.092995 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -531.734435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734435 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.268 local terms energy: -142.489832 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -40.750 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -510.484311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484311 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.051 local terms energy: -135.434363 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -517.585978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585978 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.105 local terms energy: -143.624304 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -480.154083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.154083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154083 (E_RNA) where: Base-Base interactions energy: -345.041 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.100 local terms energy: -139.436104 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -470.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.549391 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -125.655 Base-Backbone interact. energy: 0.233 local terms energy: -133.006181 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -135.330565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.330565 (E_RNA) where: Base-Base interactions energy: -42.016 where: short stacking energy: -36.629 Base-Backbone interact. energy: -0.642 local terms energy: -92.672210 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -565.719753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.719753 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.125 local terms energy: -150.691234 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.292 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -567.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787689 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.070 local terms energy: -163.860529 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.808 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -553.501327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501327 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.001 local terms energy: -156.327058 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -552.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696658 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.091 local terms energy: -153.375293 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -541.686005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686005 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.030 local terms energy: -151.016223 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -523.961543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.961543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961543 (E_RNA) where: Base-Base interactions energy: -373.946 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.280 local terms energy: -149.734975 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -494.505684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.505684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.505684 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -132.887 Base-Backbone interact. energy: 5.848 local terms energy: -136.292069 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -507.894304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894304 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -144.550 Base-Backbone interact. energy: 2.524 local terms energy: -133.445495 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -43.207 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -492.644478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.644478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644478 (E_RNA) where: Base-Base interactions energy: -354.003 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.149 local terms energy: -139.226751 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -138.609851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.609851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.609851 (E_RNA) where: Base-Base interactions energy: -56.637 where: short stacking energy: -29.962 Base-Backbone interact. energy: 0.294 local terms energy: -82.267558 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -578.810720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.810720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810720 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.002 local terms energy: -164.065987 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -558.079221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079221 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.007 local terms energy: -159.934946 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -545.527043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527043 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.013 local terms energy: -150.747623 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -44.856 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -549.208159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208159 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.046 local terms energy: -157.131106 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -531.885058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885058 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.133 local terms energy: -153.248498 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -535.945847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945847 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.055 local terms energy: -151.741924 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -490.064840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.064840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064840 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -136.822 Base-Backbone interact. energy: 0.231 local terms energy: -134.723503 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -40.715 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -493.905677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.905677 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -139.547 Base-Backbone interact. energy: 0.495 local terms energy: -127.991249 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -500.528242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.528242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.528242 (E_RNA) where: Base-Base interactions energy: -350.777 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.096 local terms energy: -150.827237 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -129.098885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.098885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.098885 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.245 local terms energy: -90.129120 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: 8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -567.206403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206403 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.008 local terms energy: -156.116101 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -569.198998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198998 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.001 local terms energy: -169.005199 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -553.537906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537906 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.065 local terms energy: -154.270909 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -552.796285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796285 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.253 local terms energy: -154.711807 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -529.950311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.950311 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.157 local terms energy: -155.048765 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -527.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658522 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -145.635 Base-Backbone interact. energy: 1.089 local terms energy: -147.086397 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -526.652585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.652585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652585 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -148.114 Base-Backbone interact. energy: 2.663 local terms energy: -153.026092 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -476.785679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785679 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.632 local terms energy: -139.380254 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -495.938030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938030 (E_RNA) where: Base-Base interactions energy: -357.053 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.102 local terms energy: -140.602347 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -184.116032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.116032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116032 (E_RNA) where: Base-Base interactions energy: -90.130 where: short stacking energy: -40.681 Base-Backbone interact. energy: -1.998 local terms energy: -92.243521 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -551.854396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854396 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.014 local terms energy: -163.017798 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -566.465010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465010 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.118 local terms energy: -162.757922 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -551.238473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238473 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.413 local terms energy: -157.234297 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -543.962956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962956 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.005 local terms energy: -148.895244 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -531.047090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047090 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.006 local terms energy: -145.333129 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -531.901489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901489 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.002 local terms energy: -152.718655 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -529.697478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697478 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.007 local terms energy: -143.194212 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -47.599 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -484.929507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.929507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.929507 (E_RNA) where: Base-Base interactions energy: -357.245 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.026 local terms energy: -129.928050 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -466.094393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.094393 (E_RNA) where: Base-Base interactions energy: -343.307 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.039 local terms energy: -122.747782 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -178.715989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.715989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.715989 (E_RNA) where: Base-Base interactions energy: -89.088 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.094 local terms energy: -89.708583 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -557.266980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266980 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.281 local terms energy: -152.461710 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -561.907650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907650 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.321 local terms energy: -160.835631 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -553.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600921 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.291 local terms energy: -154.920410 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -554.184992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184992 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.009 local terms energy: -158.081751 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -530.337598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337598 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.001 local terms energy: -150.669628 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -532.942263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942263 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.078 local terms energy: -155.726204 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.511174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511174 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.271 local terms energy: -151.039669 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -522.549008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.549008 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.006 local terms energy: -146.244882 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.268 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -424.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.739047 (E_RNA) where: Base-Base interactions energy: -310.987 where: short stacking energy: -123.724 Base-Backbone interact. energy: 1.297 local terms energy: -115.999706 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -127.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.953150 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -37.302 Base-Backbone interact. energy: 1.027 local terms energy: -72.443408 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: 7.512 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -556.259346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259346 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.002 local terms energy: -154.312226 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -568.166907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166907 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.009 local terms energy: -162.140209 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.189 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: 113 Temperature: 1.000000 Total energy: -555.876069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876069 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.001 local terms energy: -155.006673 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -552.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370485 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.112 local terms energy: -156.593308 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -544.173335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173335 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.046 local terms energy: -154.970768 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.231955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231955 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.315 local terms energy: -149.175923 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -46.366 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -529.126636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.126636 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.605 local terms energy: -155.620532 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -499.357049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.357049 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.356 local terms energy: -129.551717 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.220 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -414.554980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.554980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.554980 (E_RNA) where: Base-Base interactions energy: -284.879 where: short stacking energy: -117.666 Base-Backbone interact. energy: -0.203 local terms energy: -129.472456 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -130.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.912524 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -29.100 Base-Backbone interact. energy: -1.313 local terms energy: -97.045481 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -566.512924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.512924 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.005 local terms energy: -160.830326 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -553.814599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814599 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.003 local terms energy: -151.713767 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -556.134484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134484 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.000 local terms energy: -155.734391 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -551.903132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903132 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.067 local terms energy: -154.897419 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -541.019671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.019671 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.003 local terms energy: -144.997855 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -538.749941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749941 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.254 local terms energy: -150.727476 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -490.362661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.362661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362661 (E_RNA) where: Base-Base interactions energy: -361.884 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.909 local terms energy: -127.569703 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -488.602313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602313 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.206 local terms energy: -133.766504 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -38.475 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -434.064399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.064399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.064399 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.591 local terms energy: -123.465836 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -32.608 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -130.845092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.845092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.845092 (E_RNA) where: Base-Base interactions energy: -51.213 where: short stacking energy: -45.579 Base-Backbone interact. energy: 1.097 local terms energy: -80.729615 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -3.151 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: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -568.252134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252134 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.008 local terms energy: -168.959814 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -564.024585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024585 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.558012 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -559.329709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329709 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.373966 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -549.521615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521615 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.001 local terms energy: -157.650415 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -540.477142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.477142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.477142 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.281254 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -525.532500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.532500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.532500 (E_RNA) where: Base-Base interactions energy: -377.578 where: short stacking energy: -145.681 Base-Backbone interact. energy: 0.135 local terms energy: -148.089101 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -454.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.708545 (E_RNA) where: Base-Base interactions energy: -323.582 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.018 local terms energy: -131.108527 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -477.733819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.733819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.733819 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.479 local terms energy: -134.603313 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -446.551607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.551607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.551607 (E_RNA) where: Base-Base interactions energy: -312.482 where: short stacking energy: -117.722 Base-Backbone interact. energy: -0.093 local terms energy: -133.976593 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -128.560425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.560425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.560425 (E_RNA) where: Base-Base interactions energy: -47.752 where: short stacking energy: -33.043 Base-Backbone interact. energy: 0.396 local terms energy: -81.204049 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.927 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -562.223807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223807 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.003 local terms energy: -161.624735 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -556.390892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390892 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.128 local terms energy: -155.120285 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -561.014117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014117 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.002 local terms energy: -160.126933 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -548.311685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311685 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.076 local terms energy: -151.675550 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -534.037033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037033 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.232 local terms energy: -135.339405 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -531.865122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865122 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.379 local terms energy: -145.316596 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -46.752 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -508.929211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929211 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.002 local terms energy: -138.853220 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -461.932843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.932843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.932843 (E_RNA) where: Base-Base interactions energy: -326.444 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.027 local terms energy: -135.461749 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -438.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089572 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -126.487 Base-Backbone interact. energy: 1.520 local terms energy: -122.430183 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -125.717165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.717165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.717165 (E_RNA) where: Base-Base interactions energy: -34.895 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.217 local terms energy: -90.605034 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -569.276742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276742 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.001 local terms energy: -163.206196 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -568.418274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418274 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.050 local terms energy: -156.318356 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -540.559801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.559801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559801 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.022 local terms energy: -151.258482 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -555.381258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381258 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.066 local terms energy: -154.541643 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -540.424811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424811 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.003 local terms energy: -146.412007 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -523.948769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.948769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948769 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.021 local terms energy: -143.808695 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -531.664584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.664584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664584 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.217 local terms energy: -159.606030 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -418.172625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.172625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.172625 (E_RNA) where: Base-Base interactions energy: -301.284 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.716 local terms energy: -116.173088 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -451.193951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.193951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.193951 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -118.260 Base-Backbone interact. energy: 1.027 local terms energy: -137.153902 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -127.129846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.129846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.129846 (E_RNA) where: Base-Base interactions energy: -46.216 where: short stacking energy: -46.216 Base-Backbone interact. energy: -1.305 local terms energy: -80.657182 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -571.239828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239828 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.004 local terms energy: -162.422160 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -564.564095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564095 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.005 local terms energy: -155.653588 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -548.768979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.768979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768979 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.578 local terms energy: -143.427150 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -543.896447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.896447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.896447 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.005 local terms energy: -151.618673 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -43.771 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.903079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903079 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.185 local terms energy: -155.891359 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -528.492918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.492918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492918 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.348 local terms energy: -144.152769 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -48.935 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -531.458706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458706 (E_RNA) where: Base-Base interactions energy: -387.789 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.143 local terms energy: -143.526395 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -422.666247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.666247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.666247 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -118.086 Base-Backbone interact. energy: 0.163 local terms energy: -119.572518 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -440.805179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.805179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.805179 (E_RNA) where: Base-Base interactions energy: -315.650 where: short stacking energy: -122.084 Base-Backbone interact. energy: -1.230 local terms energy: -123.925562 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -122.969098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.969098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.969098 (E_RNA) where: Base-Base interactions energy: -46.171 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.097 local terms energy: -76.701699 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -575.380574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380574 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.002 local terms energy: -167.484740 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -563.452099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452099 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.006 local terms energy: -166.879463 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -554.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980834 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.520 local terms energy: -152.401500 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -548.015382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015382 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.008 local terms energy: -155.159127 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -536.693915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.693915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693915 (E_RNA) where: Base-Base interactions energy: -390.045 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.001 local terms energy: -146.647214 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -528.829538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829538 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.221 local terms energy: -142.302369 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.017881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.017881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017881 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.028 local terms energy: -156.118712 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -416.085215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.085215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.085215 (E_RNA) where: Base-Base interactions energy: -282.445 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.183 local terms energy: -133.912428 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -408.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.053664 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.518 local terms energy: -105.762807 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -125.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.290992 (E_RNA) where: Base-Base interactions energy: -56.021 where: short stacking energy: -25.659 Base-Backbone interact. energy: 0.280 local terms energy: -69.550485 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: 9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -577.657093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657093 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.043 local terms energy: -170.263118 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -571.032060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032060 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.038 local terms energy: -163.224401 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -550.825050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.825050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825050 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -152.169 Base-Backbone interact. energy: 2.465 local terms energy: -155.413625 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -44.390 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -548.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.856165 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.031 local terms energy: -152.859323 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -44.826 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -538.301700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.301700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.301700 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.003 local terms energy: -139.022298 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -524.015454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.015454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.015454 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.000 local terms energy: -156.226557 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.098 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.524150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524150 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.091 local terms energy: -140.791025 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -407.554499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.554499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.554499 (E_RNA) where: Base-Base interactions energy: -281.871 where: short stacking energy: -112.940 Base-Backbone interact. energy: -1.465 local terms energy: -124.218616 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -416.288329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.288329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.288329 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.201 local terms energy: -115.912182 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -122.481744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.481744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.481744 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -29.837 Base-Backbone interact. energy: 1.152 local terms energy: -76.797055 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: 9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -571.997034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.997034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997034 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.007 local terms energy: -167.176989 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -566.350872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.350872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350872 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.065 local terms energy: -162.010423 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -569.519253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519253 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.015 local terms energy: -157.253747 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -548.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621238 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.006 local terms energy: -154.084874 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -531.795505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795505 (E_RNA) where: Base-Base interactions energy: -386.806 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.555 local terms energy: -145.526917 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -538.575147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575147 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.170 local terms energy: -159.047252 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -521.099092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.099092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.099092 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -151.446 Base-Backbone interact. energy: 0.161 local terms energy: -142.714894 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -412.115099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.115099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.115099 (E_RNA) where: Base-Base interactions energy: -292.143 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.411 local terms energy: -122.269439 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -409.308815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.308815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.308815 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.236 local terms energy: -120.743783 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -134.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.577173 (E_RNA) where: Base-Base interactions energy: -54.837 where: short stacking energy: -32.894 Base-Backbone interact. energy: 0.879 local terms energy: -86.795141 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -572.648097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.648097 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.001 local terms energy: -158.035948 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -563.092131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.092131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092131 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.019 local terms energy: -160.739630 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -554.712243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712243 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.007 local terms energy: -153.926951 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -545.991664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991664 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.581 local terms energy: -151.090030 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -538.911031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911031 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.009 local terms energy: -150.155956 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -519.211423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.211423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.211423 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.126 local terms energy: -139.968566 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -520.915004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915004 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.002 local terms energy: -129.858401 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -417.848895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.848895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.848895 (E_RNA) where: Base-Base interactions energy: -295.724 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.290 local terms energy: -121.834538 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -431.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.378430 (E_RNA) where: Base-Base interactions energy: -302.988 where: short stacking energy: -114.675 Base-Backbone interact. energy: -0.206 local terms energy: -129.385917 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -126.993311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.993311 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -43.018 Base-Backbone interact. energy: -0.234 local terms energy: -83.195902 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -573.487461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487461 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -166.209082 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -565.185800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185800 (E_RNA) where: Base-Base interactions energy: -407.650 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.001 local terms energy: -157.535520 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.835 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -555.699574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699574 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.001 local terms energy: -150.903255 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -546.145497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145497 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -157.452 Base-Backbone interact. energy: -1.194 local terms energy: -147.066260 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.041 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -529.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.065938 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.002 local terms energy: -151.853030 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -519.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830895 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.137 local terms energy: -135.853556 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -514.128287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.128287 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.002 local terms energy: -138.259791 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -469.433872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.433872 (E_RNA) where: Base-Base interactions energy: -340.202 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.239 local terms energy: -128.993358 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -420.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.497203 (E_RNA) where: Base-Base interactions energy: -298.156 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.250 local terms energy: -122.091069 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -124.947940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.947940 (E_RNA) where: Base-Base interactions energy: -50.183 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.232 local terms energy: -74.533051 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -571.051096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051096 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.513 local terms energy: -160.009614 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -561.316616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316616 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -158.779 Base-Backbone interact. energy: -1.119 local terms energy: -158.072926 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -562.573030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573030 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -157.560 Base-Backbone interact. energy: 0.180 local terms energy: -168.791632 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -556.246148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246148 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.118 local terms energy: -150.677910 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -46.248 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -530.304579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.304579 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.300 local terms energy: -146.275032 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -521.637619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.637619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637619 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.003 local terms energy: -144.665478 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -516.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.210020 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.324 local terms energy: -149.377197 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -473.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.066679 (E_RNA) where: Base-Base interactions energy: -332.988 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.125 local terms energy: -139.953444 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -38.320 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -431.251930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.251930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251930 (E_RNA) where: Base-Base interactions energy: -308.762 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.437 local terms energy: -124.544975 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -127.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.187396 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -28.043 Base-Backbone interact. energy: 3.312 local terms energy: -83.748096 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -559.290065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290065 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.002 local terms energy: -159.563674 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -578.320260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320260 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.219 local terms energy: -169.302144 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -553.494003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.494003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494003 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.280 local terms energy: -150.465895 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.129 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -548.596310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596310 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.012 local terms energy: -145.076394 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -535.802979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802979 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.031 local terms energy: -155.054945 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -511.436893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.436893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436893 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.031 local terms energy: -139.221915 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.285040 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.018 local terms energy: -145.108600 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -459.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.714435 (E_RNA) where: Base-Base interactions energy: -334.801 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.045 local terms energy: -124.869044 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -433.688586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.688586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.688586 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -114.219 Base-Backbone interact. energy: -0.185 local terms energy: -130.300476 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -129.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.204432 (E_RNA) where: Base-Base interactions energy: -35.903 where: short stacking energy: -35.903 Base-Backbone interact. energy: 1.370 local terms energy: -94.671568 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -5.113 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -579.830573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830573 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.044 local terms energy: -172.633856 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -566.866067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866067 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.023 local terms energy: -159.129584 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -560.481600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481600 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.005 local terms energy: -158.842873 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -537.605668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.605668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.605668 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.280 local terms energy: -147.183592 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -45.772 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.199454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199454 (E_RNA) where: Base-Base interactions energy: -385.874 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.010 local terms energy: -157.315736 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -522.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.841790 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.459 local terms energy: -136.895649 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -45.732 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -518.984976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.984976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984976 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.008 local terms energy: -150.408712 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -447.196668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.196668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.196668 (E_RNA) where: Base-Base interactions energy: -320.541 where: short stacking energy: -125.734 Base-Backbone interact. energy: -0.642 local terms energy: -126.013485 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -35.357 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -411.605923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.605923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.605923 (E_RNA) where: Base-Base interactions energy: -280.929 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.197 local terms energy: -130.479851 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -122.589662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.589662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.589662 (E_RNA) where: Base-Base interactions energy: -41.745 where: short stacking energy: -42.745 Base-Backbone interact. energy: -0.121 local terms energy: -80.723966 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -571.575772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575772 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.028 local terms energy: -166.415398 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -569.431930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431930 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.021 local terms energy: -173.111356 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.244 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: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -553.648894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648894 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.053 local terms energy: -149.776650 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -549.472702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472702 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.065 local terms energy: -152.264643 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -531.773409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773409 (E_RNA) where: Base-Base interactions energy: -388.807 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.026 local terms energy: -142.940887 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.688625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688625 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.297 local terms energy: -139.475604 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -517.274942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274942 (E_RNA) where: Base-Base interactions energy: -369.489 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.127 local terms energy: -147.659153 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -415.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.816913 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -115.948 Base-Backbone interact. energy: 0.414 local terms energy: -134.813934 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -442.029560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.029560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029560 (E_RNA) where: Base-Base interactions energy: -315.308 where: short stacking energy: -123.832 Base-Backbone interact. energy: 0.456 local terms energy: -127.177912 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -120.240210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.240210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.240210 (E_RNA) where: Base-Base interactions energy: -42.641 where: short stacking energy: -22.327 Base-Backbone interact. energy: -0.264 local terms energy: -77.335365 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -13.271 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -572.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891883 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.006 local terms energy: -167.994320 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -568.089297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089297 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.001 local terms energy: -164.604805 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -555.317705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317705 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.052 local terms energy: -165.886911 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -551.917548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917548 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.042 local terms energy: -158.892604 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -530.481084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481084 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.002 local terms energy: -152.874114 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -508.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.939775 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.133 local terms energy: -127.418280 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -512.589721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.589721 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -146.169 Base-Backbone interact. energy: 0.062 local terms energy: -134.080536 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -426.936585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.936585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936585 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -126.412 Base-Backbone interact. energy: 1.498 local terms energy: -125.770193 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -431.409988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.409988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.409988 (E_RNA) where: Base-Base interactions energy: -297.739 where: short stacking energy: -120.880 Base-Backbone interact. energy: 0.622 local terms energy: -134.293184 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -35.218 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -126.625209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.625209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.625209 (E_RNA) where: Base-Base interactions energy: -41.142 where: short stacking energy: -24.490 Base-Backbone interact. energy: -1.157 local terms energy: -84.326979 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: 8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -575.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384189 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.003 local terms energy: -163.625394 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.791 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -564.724750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724750 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.053 local terms energy: -158.161160 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -557.440929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440929 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.289 local terms energy: -162.795615 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.657 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -556.037433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037433 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.414 local terms energy: -160.911608 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -549.426796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.426796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426796 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.002 local terms energy: -156.722122 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -530.788446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.788446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788446 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.918 local terms energy: -136.479485 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -502.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772358 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.101 local terms energy: -129.065149 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -451.459334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.459334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459334 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.338 local terms energy: -136.940763 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -425.351801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.351801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.351801 (E_RNA) where: Base-Base interactions energy: -293.814 where: short stacking energy: -117.700 Base-Backbone interact. energy: 0.138 local terms energy: -131.675727 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -134.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.461382 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.867 local terms energy: -89.985932 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -575.338730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.338730 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.404 local terms energy: -165.159363 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -560.687764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.687764 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.051 local terms energy: -152.668329 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -557.503865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503865 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.005 local terms energy: -162.118174 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -564.291985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291985 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.383510 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -540.988164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.988164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.988164 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -156.692 Base-Backbone interact. energy: 0.225 local terms energy: -150.085525 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -542.001750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.001750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001750 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.001 local terms energy: -150.148530 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -500.489970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489970 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -138.058 Base-Backbone interact. energy: 0.133 local terms energy: -134.257072 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -465.345463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.345463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.345463 (E_RNA) where: Base-Base interactions energy: -342.927 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.413 local terms energy: -122.539741 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -439.534852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.534852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.534852 (E_RNA) where: Base-Base interactions energy: -311.927 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.254 local terms energy: -127.354199 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -120.468747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.468747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.468747 (E_RNA) where: Base-Base interactions energy: -37.292 where: short stacking energy: -29.083 Base-Backbone interact. energy: -0.074 local terms energy: -83.102420 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -573.451272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451272 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.002 local terms energy: -167.365710 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.875 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -558.521457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521457 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.006 local terms energy: -157.420903 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -566.621048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.621048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621048 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.002 local terms energy: -167.314257 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -538.857116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.857116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.857116 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.042 local terms energy: -153.769120 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -549.002425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002425 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -148.394266 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -519.847658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.847658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.847658 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.005 local terms energy: -143.048232 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -517.454648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454648 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.145 local terms energy: -139.831661 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -445.683217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.683217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683217 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.765 local terms energy: -127.748175 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -451.436156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.436156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436156 (E_RNA) where: Base-Base interactions energy: -326.210 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.599 local terms energy: -124.769028 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -130.578692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.578692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.578692 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -32.266 Base-Backbone interact. energy: -0.314 local terms energy: -90.948862 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -560.759620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759620 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.000 local terms energy: -155.829283 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -47.123 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -557.255958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255958 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.122 local terms energy: -155.643796 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -546.080984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080984 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.000 local terms energy: -153.351813 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -45.167 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -546.239869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239869 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.005 local terms energy: -157.216921 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -537.534360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534360 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.000 local terms energy: -151.748099 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -516.984618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.984618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.984618 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.312 local terms energy: -157.878582 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.379 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -531.198244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.198244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198244 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.047 local terms energy: -137.185923 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -445.103628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.103628 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.083 local terms energy: -117.844215 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -34.066 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: 132 Temperature: 1.300000 Total energy: -466.824053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.824053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.824053 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -132.733 Base-Backbone interact. energy: 1.635 local terms energy: -116.650717 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -139.538033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.538033 (E_RNA) where: Base-Base interactions energy: -54.752 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.720 local terms energy: -84.501883 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -564.881849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881849 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.001 local terms energy: -165.374004 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.771 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -561.359818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359818 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.067 local terms energy: -158.017060 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -550.233282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233282 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.002 local terms energy: -152.308961 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -547.418407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.418407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.418407 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.162 local terms energy: -153.017006 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -539.958654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.958654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958654 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -149.034 Base-Backbone interact. energy: 1.349 local terms energy: -153.514059 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -530.977704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.977704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977704 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -154.431 Base-Backbone interact. energy: 2.615 local terms energy: -152.816759 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.052 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -523.392097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392097 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.854 local terms energy: -154.032285 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -475.786271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.786271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.786271 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.621 local terms energy: -119.894015 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -459.554051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.554051 (E_RNA) where: Base-Base interactions energy: -338.008 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.037 local terms energy: -121.509204 where: bonds (distance) C4'-P energy: -6.143 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -123.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394360 (E_RNA) where: Base-Base interactions energy: -39.461 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.412 local terms energy: -83.521686 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -559.916357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916357 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -154.205607 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008992 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.813147 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -562.735449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735449 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.669 local terms energy: -165.525302 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.737 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -542.076671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076671 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.043 local terms energy: -154.200296 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -533.072472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.072472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072472 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.123 local terms energy: -148.893456 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -536.301833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.301833 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.010 local terms energy: -156.002021 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -466.736228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.736228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.736228 (E_RNA) where: Base-Base interactions energy: -339.168 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.273 local terms energy: -128.779015 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -34.679 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -519.498707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498707 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.001 local terms energy: -137.970897 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.581 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -457.063558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.063558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.063558 (E_RNA) where: Base-Base interactions energy: -317.772 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.027 local terms energy: -139.265104 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -129.604086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.604086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.604086 (E_RNA) where: Base-Base interactions energy: -49.667 where: short stacking energy: -48.815 Base-Backbone interact. energy: -0.466 local terms energy: -80.307632 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -574.140712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140712 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.282 local terms energy: -156.415393 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -552.347281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347281 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.008 local terms energy: -158.016830 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -551.896437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.896437 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.001 local terms energy: -149.613010 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.498898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498898 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.000 local terms energy: -151.433328 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -535.919956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.919956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919956 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.252 local terms energy: -146.061444 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -519.218415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218415 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -143.115 Base-Backbone interact. energy: 0.173 local terms energy: -147.618034 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -43.325 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -465.198594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.198594 (E_RNA) where: Base-Base interactions energy: -319.708 where: short stacking energy: -115.203 Base-Backbone interact. energy: -1.098 local terms energy: -144.392164 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -36.801 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -463.505065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.505065 (E_RNA) where: Base-Base interactions energy: -335.493 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.125 local terms energy: -132.284087 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -515.329804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.329804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.329804 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.025 local terms energy: -137.736255 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -44.103 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -120.493578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.493578 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -23.076 Base-Backbone interact. energy: -1.466 local terms energy: -72.763192 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -1.118 tors. eta vs tors. theta energy: 5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -568.960264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960264 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.004 local terms energy: -154.865203 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -551.494201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494201 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -154.201 Base-Backbone interact. energy: 0.095 local terms energy: -154.237463 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -560.491627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491627 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.010 local terms energy: -151.451496 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -551.530161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530161 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.211 local terms energy: -149.875801 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -536.816942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.816942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816942 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.013 local terms energy: -151.923887 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -531.398500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398500 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.350 local terms energy: -146.792399 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -484.845112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.845112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845112 (E_RNA) where: Base-Base interactions energy: -352.000 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.125 local terms energy: -132.719997 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -486.514860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.514860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.514860 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.118 local terms energy: -131.505489 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -494.042532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.042532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.042532 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.000 local terms energy: -137.626655 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -120.035114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.035114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.035114 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -25.620 Base-Backbone interact. energy: -1.235 local terms energy: -68.798156 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: 4.956 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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -571.174163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174163 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -160.112381 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -46.070 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -566.856137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856137 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.156 local terms energy: -154.639113 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -551.683080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.683080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683080 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.004 local terms energy: -154.676446 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -548.896177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.896177 (E_RNA) where: Base-Base interactions energy: -399.588 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.075 local terms energy: -149.233024 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.215 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -541.371477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.371477 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.079 local terms energy: -146.904122 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -532.944732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.944732 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.015 local terms energy: -143.072422 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -48.552 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -477.498820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.498820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.498820 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.361 local terms energy: -127.508586 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -492.918001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.918001 (E_RNA) where: Base-Base interactions energy: -362.345 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.224 local terms energy: -130.349513 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -484.363086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.363086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.363086 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.688 local terms energy: -129.042945 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -42.436 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -135.469102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.469102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.469102 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -47.093 Base-Backbone interact. energy: -1.516 local terms energy: -84.751382 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -578.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539043 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.012 local terms energy: -165.622124 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -568.012142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012142 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.001 local terms energy: -159.938971 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.938 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -567.251867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251867 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.010 local terms energy: -168.696295 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -546.466346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466346 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.014 local terms energy: -155.331115 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -540.513573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.513573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513573 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.002 local terms energy: -164.330625 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -535.668123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.668123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668123 (E_RNA) where: Base-Base interactions energy: -385.961 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.594 local terms energy: -149.113270 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -513.870870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870870 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.102 local terms energy: -148.630104 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -496.256692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.256692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.256692 (E_RNA) where: Base-Base interactions energy: -354.681 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.637 local terms energy: -140.938734 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -39.805 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.540855 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.012 local terms energy: -123.166638 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -122.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.479313 (E_RNA) where: Base-Base interactions energy: -38.546 where: short stacking energy: -30.048 Base-Backbone interact. energy: -0.822 local terms energy: -83.128163 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -570.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342177 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.159 local terms energy: -162.698725 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -563.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125651 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.005 local terms energy: -160.693585 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -556.546682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.546682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.546682 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.001 local terms energy: -151.006727 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -554.532559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532559 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.008 local terms energy: -156.254137 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -544.147878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147878 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.984 local terms energy: -142.534724 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -523.773879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.773879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773879 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.073 local terms energy: -139.197785 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -517.337458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.337458 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.001 local terms energy: -142.007950 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -490.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161997 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.367 local terms energy: -131.971557 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -492.842478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.842478 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.314 local terms energy: -124.972283 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -130.804587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.804587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.804587 (E_RNA) where: Base-Base interactions energy: -44.307 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.885 local terms energy: -85.613373 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: 4.755 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -563.679530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679530 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.007 local terms energy: -164.477542 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -46.603 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -561.511173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511173 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.448 local terms energy: -159.295878 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.283 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -546.486505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.486505 (E_RNA) where: Base-Base interactions energy: -386.260 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.045 local terms energy: -160.181904 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -551.245405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245405 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.123 local terms energy: -159.610273 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.100 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -540.237185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.237185 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.001 local terms energy: -149.292112 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -532.193560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.193560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.193560 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.139 local terms energy: -146.376010 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -504.508360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.508360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.508360 (E_RNA) where: Base-Base interactions energy: -368.096 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.063 local terms energy: -136.348378 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -494.149893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149893 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.009 local terms energy: -132.309589 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -500.713243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713243 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.446 local terms energy: -129.754604 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -130.575898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.575898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.575898 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -38.412 Base-Backbone interact. energy: -0.551 local terms energy: -91.688769 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -571.181155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181155 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.286 local terms energy: -160.567538 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -570.062103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062103 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.002 local terms energy: -158.345460 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -556.251064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.251064 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.009 local terms energy: -150.505578 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -553.653311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653311 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.572 local terms energy: -150.475773 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -535.220379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220379 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.001 local terms energy: -154.156724 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -527.324648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.324648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324648 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.392 local terms energy: -145.357637 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -530.607376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.607376 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.381 local terms energy: -147.060560 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -533.449731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.449731 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.005 local terms energy: -152.429430 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -480.903940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903940 (E_RNA) where: Base-Base interactions energy: -353.848 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.036 local terms energy: -127.019980 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -41.223 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -135.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.699198 (E_RNA) where: Base-Base interactions energy: -45.283 where: short stacking energy: -43.754 Base-Backbone interact. energy: 1.317 local terms energy: -91.733131 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -572.819807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819807 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.005 local terms energy: -160.357429 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -561.130138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130138 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -157.407 Base-Backbone interact. energy: -1.015 local terms energy: -157.680648 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -555.285883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285883 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.587 local terms energy: -154.238342 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -547.164978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164978 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.001 local terms energy: -149.344394 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -541.280772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280772 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.002 local terms energy: -152.932062 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -512.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136956 (E_RNA) where: Base-Base interactions energy: -372.728 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.141 local terms energy: -139.267899 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -45.064 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -521.015708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015708 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.129 local terms energy: -140.664120 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -523.788083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.788083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.788083 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.086 local terms energy: -143.149144 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -469.364674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.364674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.364674 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.056 local terms energy: -133.589737 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.078 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -129.737955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.737955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.737955 (E_RNA) where: Base-Base interactions energy: -59.825 where: short stacking energy: -32.617 Base-Backbone interact. energy: -1.348 local terms energy: -68.564828 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -567.324304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324304 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.198 local terms energy: -162.893869 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -563.941970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941970 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.307 local terms energy: -161.291332 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -552.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509009 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.673 local terms energy: -153.428298 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.113 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -544.688070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688070 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.082 local terms energy: -150.865928 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -535.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.222563 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.009 local terms energy: -148.833928 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -536.378367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.378367 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -150.203 Base-Backbone interact. energy: 0.166 local terms energy: -150.603021 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -497.093288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093288 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.160 local terms energy: -140.146015 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -484.653141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653141 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.111 local terms energy: -131.220399 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -505.315643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.315643 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.019 local terms energy: -132.615310 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -138.134228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.134228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.134228 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -44.731 Base-Backbone interact. energy: 0.777 local terms energy: -92.275903 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -568.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753257 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.125369 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -560.869867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.869867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869867 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.001 local terms energy: -161.721214 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.803 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -553.288224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288224 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.004 local terms energy: -161.166995 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -540.657830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.657830 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.038 local terms energy: -159.777058 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -539.409474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409474 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.002 local terms energy: -150.723121 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -42.971 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -533.454441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.454441 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.005 local terms energy: -145.914298 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -44.900 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -509.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.521916 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.157 local terms energy: -140.513189 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -44.428 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -474.454603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.454603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.454603 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.046 local terms energy: -125.597544 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -525.000658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000658 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -152.041 Base-Backbone interact. energy: 0.179 local terms energy: -140.004504 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -127.875402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.875402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.875402 (E_RNA) where: Base-Base interactions energy: -50.773 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.375 local terms energy: -79.256467 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: 5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -567.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788335 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.006 local terms energy: -155.436238 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -552.209898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209898 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.046 local terms energy: -157.767143 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -543.938731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938731 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.097 local terms energy: -159.265872 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -557.042642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042642 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.001 local terms energy: -168.476619 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -533.925606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.925606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925606 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.314 local terms energy: -146.645202 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.771 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -530.261980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261980 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.043 local terms energy: -147.373465 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -46.064 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -533.033013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.033013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.033013 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -153.916 Base-Backbone interact. energy: 0.952 local terms energy: -151.705156 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -506.815988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.815988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.815988 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.050 local terms energy: -137.578443 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -464.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936537 (E_RNA) where: Base-Base interactions energy: -337.601 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.080 local terms energy: -127.255611 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.565 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -124.447114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.447114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.447114 (E_RNA) where: Base-Base interactions energy: -42.238 where: short stacking energy: -32.166 Base-Backbone interact. energy: 1.385 local terms energy: -84.195105 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: 7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -570.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557819 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.020 local terms energy: -165.360340 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -573.755906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755906 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.001 local terms energy: -161.359730 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -562.081287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.081287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081287 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -162.137337 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -534.787737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.787737 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.200 local terms energy: -153.866494 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -544.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979746 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.575 local terms energy: -155.803427 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.014 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: 146 Temperature: 1.150000 Total energy: -542.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615719 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.021 local terms energy: -154.120121 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -489.865401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.865401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.865401 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.012 local terms energy: -125.333598 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -509.224273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.224273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224273 (E_RNA) where: Base-Base interactions energy: -376.864 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.001 local terms energy: -132.359164 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -43.116 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -481.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.315610 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.088 local terms energy: -139.977162 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -137.061823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.061823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.061823 (E_RNA) where: Base-Base interactions energy: -49.316 where: short stacking energy: -44.972 Base-Backbone interact. energy: 0.232 local terms energy: -88.128770 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: 7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -571.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825079 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.002 local terms energy: -168.753326 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -567.377459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377459 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.092 local terms energy: -163.215240 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -553.131362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131362 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.001 local terms energy: -157.764236 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.305 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: 147 Temperature: 1.050000 Total energy: -541.352065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.352065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.352065 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.587 local terms energy: -145.542348 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -538.210094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210094 (E_RNA) where: Base-Base interactions energy: -387.700 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.253 local terms energy: -150.256655 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -524.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742928 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -143.465 Base-Backbone interact. energy: -0.099 local terms energy: -147.619704 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -518.700469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.700469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700469 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.516 local terms energy: -140.861701 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -516.638660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638660 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.004 local terms energy: -142.842540 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -476.350404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.350404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.350404 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.001 local terms energy: -143.842451 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -44.032 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -126.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.219739 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -34.063 Base-Backbone interact. energy: 1.123 local terms energy: -80.705870 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: 2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -568.896818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896818 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.001 local terms energy: -159.044854 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -564.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374395 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -165.490331 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -566.766420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.766420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766420 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.001 local terms energy: -157.657554 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -555.597622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597622 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.009 local terms energy: -152.632851 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -549.934431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934431 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.214 local terms energy: -158.560503 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -532.865714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865714 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.000 local terms energy: -155.959141 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -513.520198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.520198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520198 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.094 local terms energy: -136.946505 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -525.389172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389172 (E_RNA) where: Base-Base interactions energy: -365.147 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.168 local terms energy: -160.074776 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -44.652 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -491.236702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.236702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236702 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -139.731 Base-Backbone interact. energy: 0.248 local terms energy: -123.151355 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -131.219616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.219616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.219616 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -42.605 Base-Backbone interact. energy: -0.603 local terms energy: -74.600435 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: 0.209 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -576.715292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715292 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.000 local terms energy: -164.481163 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -564.024871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024871 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.003 local terms energy: -155.170712 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.012 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -556.139171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139171 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.009 local terms energy: -156.544486 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.012 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -546.061536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061536 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.001 local terms energy: -168.034409 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -541.632268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632268 (E_RNA) where: Base-Base interactions energy: -386.012 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.007 local terms energy: -155.613932 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -528.399212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.399212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399212 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.012 local terms energy: -138.347185 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -521.367944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.367944 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.155 local terms energy: -144.535261 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -43.136 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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -500.147491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.147491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.147491 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.524 local terms energy: -128.066594 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -42.116 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -494.164753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.164753 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.011 local terms energy: -135.743312 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -121.446705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.446705 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.754 local terms energy: -90.321250 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -574.398739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398739 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.128 local terms energy: -166.627303 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -565.705014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705014 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.003 local terms energy: -157.776023 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -550.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041212 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.044 local terms energy: -158.159359 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -548.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440735 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.011 local terms energy: -151.123870 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -540.750415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750415 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.002 local terms energy: -151.582421 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -525.600287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600287 (E_RNA) where: Base-Base interactions energy: -376.934 where: short stacking energy: -148.994 Base-Backbone interact. energy: 0.396 local terms energy: -149.062308 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -500.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.318658 (E_RNA) where: Base-Base interactions energy: -366.933 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.381 local terms energy: -133.766182 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -41.862 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -522.591892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.591892 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.005 local terms energy: -147.179224 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -455.927640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.927640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927640 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.383 local terms energy: -138.461632 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -130.160685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.160685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.160685 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -21.746 Base-Backbone interact. energy: 0.671 local terms energy: -81.997386 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: 7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -586.528842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528842 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -166.636264 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -561.656273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656273 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.217 local terms energy: -161.211061 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -548.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.492547 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.001 local terms energy: -155.687115 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -551.858122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858122 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.004 local terms energy: -154.205043 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.784158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784158 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.402 local terms energy: -148.566778 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.167 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: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -514.379800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379800 (E_RNA) where: Base-Base interactions energy: -381.212 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.004 local terms energy: -133.164502 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -526.081066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.081066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.081066 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.061 local terms energy: -145.777264 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -45.314 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -505.536001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.536001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.536001 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.002 local terms energy: -145.073114 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -451.489775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.489775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.489775 (E_RNA) where: Base-Base interactions energy: -308.610 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.010 local terms energy: -142.869743 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -34.508 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -126.927325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.927325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.927325 (E_RNA) where: Base-Base interactions energy: -46.164 where: short stacking energy: -20.159 Base-Backbone interact. energy: -1.492 local terms energy: -79.271392 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: 4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -566.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421093 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.058 local terms energy: -167.107137 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.547 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -568.085540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085540 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.014 local terms energy: -161.797776 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -553.171284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171284 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.004 local terms energy: -153.328273 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -554.963814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963814 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.126 local terms energy: -155.289856 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -528.831796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.831796 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.013 local terms energy: -149.572210 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -520.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409232 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.405 local terms energy: -147.561384 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -530.263954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.263954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.263954 (E_RNA) where: Base-Base interactions energy: -382.498 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.003 local terms energy: -147.763145 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -500.366659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366659 (E_RNA) where: Base-Base interactions energy: -357.619 where: short stacking energy: -139.106 Base-Backbone interact. energy: 0.112 local terms energy: -142.860481 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -455.241379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.241379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.241379 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.090 local terms energy: -124.488022 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -141.916677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.916677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.916677 (E_RNA) where: Base-Base interactions energy: -52.877 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.384 local terms energy: -88.656233 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -571.687120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687120 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.001 local terms energy: -165.908075 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.896 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -565.221272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221272 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.001 local terms energy: -164.962365 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -550.215254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215254 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -150.129254 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -550.060663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060663 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.002 local terms energy: -159.624094 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -537.244846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244846 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.241 local terms energy: -141.356464 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -530.998033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.998033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.998033 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.124 local terms energy: -150.523580 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -482.565742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.565742 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.013 local terms energy: -134.099949 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -524.596473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.596473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.596473 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.314 local terms energy: -140.029194 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.863 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -432.568063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.568063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.568063 (E_RNA) where: Base-Base interactions energy: -321.281 where: short stacking energy: -119.621 Base-Backbone interact. energy: 2.601 local terms energy: -113.888063 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -120.889474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.889474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.889474 (E_RNA) where: Base-Base interactions energy: -34.212 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.198 local terms energy: -86.533810 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -571.703580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703580 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.802 local terms energy: -159.614633 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -560.899928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899928 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.240 local terms energy: -161.080268 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -556.772030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772030 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.006 local terms energy: -159.434736 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -540.115132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115132 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.002 local terms energy: -157.440594 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -539.719064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.719064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.719064 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.043 local terms energy: -148.672485 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -527.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.710740 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.212 local terms energy: -148.791575 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -526.302479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302479 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.008 local terms energy: -147.569368 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -471.999953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.999953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.999953 (E_RNA) where: Base-Base interactions energy: -343.604 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.250 local terms energy: -128.145900 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -460.118302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.118302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118302 (E_RNA) where: Base-Base interactions energy: -326.588 where: short stacking energy: -120.010 Base-Backbone interact. energy: 1.402 local terms energy: -134.932091 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -123.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.464521 (E_RNA) where: Base-Base interactions energy: -47.929 where: short stacking energy: -42.556 Base-Backbone interact. energy: -2.080 local terms energy: -73.455950 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -570.576050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.576050 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.005 local terms energy: -160.989645 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -567.608115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608115 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.184 local terms energy: -156.314646 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -45.717 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -547.391739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391739 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.010 local terms energy: -154.716636 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.748 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -545.722441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.722441 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.024 local terms energy: -148.100416 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -531.520788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.520788 (E_RNA) where: Base-Base interactions energy: -379.889 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.926 local terms energy: -150.705530 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -514.815028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815028 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -149.059 Base-Backbone interact. energy: 0.103 local terms energy: -140.330679 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -515.784300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784300 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.171 local terms energy: -144.830559 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -41.066 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -488.311681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.311681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.311681 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.042 local terms energy: -137.423143 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -468.183563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.183563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183563 (E_RNA) where: Base-Base interactions energy: -325.613 where: short stacking energy: -123.539 Base-Backbone interact. energy: 0.282 local terms energy: -142.852591 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -129.658012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.658012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.658012 (E_RNA) where: Base-Base interactions energy: -36.772 where: short stacking energy: -31.447 Base-Backbone interact. energy: 0.367 local terms energy: -93.253278 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: 5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -573.288622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288622 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.465 local terms energy: -169.418685 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -555.177120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177120 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.009 local terms energy: -162.123058 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -549.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542362 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.280 local terms energy: -153.639581 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -547.131827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.131827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.131827 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.182 local terms energy: -151.678027 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -536.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296264 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.058 local terms energy: -150.337577 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -522.442429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.442429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442429 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.004 local terms energy: -143.955296 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -515.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.650995 (E_RNA) where: Base-Base interactions energy: -369.413 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.006 local terms energy: -146.232403 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -502.786440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.786440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.786440 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.008 local terms energy: -146.376240 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.888 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -458.858370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.858370 (E_RNA) where: Base-Base interactions energy: -334.802 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.303 local terms energy: -123.754243 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.159 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -139.905662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.905662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.905662 (E_RNA) where: Base-Base interactions energy: -63.607 where: short stacking energy: -39.681 Base-Backbone interact. energy: -1.769 local terms energy: -74.529819 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -575.075254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075254 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.001 local terms energy: -162.788973 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -557.177614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.177614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177614 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.122 local terms energy: -163.273285 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.325 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -560.707441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707441 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.238 local terms energy: -153.209624 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -549.758912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.758912 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.003 local terms energy: -155.692824 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -543.846320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846320 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.069 local terms energy: -163.445320 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -47.400 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: 157 Temperature: 1.150000 Total energy: -541.367300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367300 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.003 local terms energy: -157.845488 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -522.569002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.569002 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.306 local terms energy: -136.693626 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -43.875 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -512.435564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.435564 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.001 local terms energy: -141.720013 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -465.709623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.709623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.709623 (E_RNA) where: Base-Base interactions energy: -342.811 where: short stacking energy: -130.397 Base-Backbone interact. energy: 0.115 local terms energy: -124.707235 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -123.309319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.309319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.309319 (E_RNA) where: Base-Base interactions energy: -38.339 where: short stacking energy: -27.610 Base-Backbone interact. energy: -1.324 local terms energy: -83.645701 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -572.164092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164092 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.002 local terms energy: -160.878871 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -562.194405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194405 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.384 local terms energy: -154.243800 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -553.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299453 (E_RNA) where: Base-Base interactions energy: -396.479 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.615 local terms energy: -156.204945 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -558.268467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268467 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.001 local terms energy: -159.044665 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -542.769075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769075 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.077 local terms energy: -152.658579 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -521.904443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904443 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.148 local terms energy: -140.142690 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.481927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.481927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.481927 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.091 local terms energy: -130.366874 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.566 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -513.652461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.652461 (E_RNA) where: Base-Base interactions energy: -379.691 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.002 local terms energy: -133.959377 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -464.989645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.989645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.989645 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.394 local terms energy: -129.693314 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -131.106861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.106861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.106861 (E_RNA) where: Base-Base interactions energy: -39.857 where: short stacking energy: -35.059 Base-Backbone interact. energy: -1.026 local terms energy: -91.302037 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -570.530003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530003 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.510 local terms energy: -165.456782 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -568.564896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564896 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.004 local terms energy: -163.267027 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.149 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -557.146473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146473 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -152.265 Base-Backbone interact. energy: 0.398 local terms energy: -165.546574 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -545.014221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014221 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.799927 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -536.039481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039481 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.218 local terms energy: -150.807128 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.161 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: 159 Temperature: 1.150000 Total energy: -534.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898826 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.008 local terms energy: -144.525190 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -513.465026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465026 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.104 local terms energy: -144.428114 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.627 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -523.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.242768 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.001 local terms energy: -153.072166 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -481.250978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.250978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.250978 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.393 local terms energy: -120.168770 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -125.444384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.444384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.444384 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.303 local terms energy: -84.532258 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: 7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -569.246563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246563 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.014 local terms energy: -159.026738 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -568.953856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.953856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953856 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.002 local terms energy: -160.299482 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -553.089314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089314 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.027 local terms energy: -160.155109 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.078 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -543.271012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271012 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.002 local terms energy: -152.292975 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -544.922911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.922911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922911 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.104 local terms energy: -144.970078 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -531.548655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.548655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548655 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.051 local terms energy: -155.136700 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.935 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -528.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094735 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.179 local terms energy: -151.624291 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -515.594494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.594494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.594494 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.001 local terms energy: -141.064318 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -480.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947726 (E_RNA) where: Base-Base interactions energy: -362.850 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.242 local terms energy: -117.856085 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -132.421509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.421509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.421509 (E_RNA) where: Base-Base interactions energy: -65.446 where: short stacking energy: -37.096 Base-Backbone interact. energy: -0.540 local terms energy: -66.434628 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: 2.209 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -567.307630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307630 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.027 local terms energy: -165.833114 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -568.883528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883528 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.007 local terms energy: -162.737332 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -555.823262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.823262 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.041 local terms energy: -160.649915 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -527.823103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.823103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.823103 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -150.707 Base-Backbone interact. energy: 0.348 local terms energy: -161.143895 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -536.130501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.130501 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.276 local terms energy: -155.702939 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -522.344309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344309 (E_RNA) where: Base-Base interactions energy: -372.456 where: short stacking energy: -141.572 Base-Backbone interact. energy: 0.947 local terms energy: -150.835012 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -516.948573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.948573 (E_RNA) where: Base-Base interactions energy: -363.300 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.053 local terms energy: -153.595506 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -511.137594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.137594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.137594 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.289 local terms energy: -140.886884 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -469.163164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.163164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163164 (E_RNA) where: Base-Base interactions energy: -339.283 where: short stacking energy: -125.902 Base-Backbone interact. energy: 0.840 local terms energy: -130.720174 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -140.973344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.973344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.973344 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -36.972 Base-Backbone interact. energy: 1.223 local terms energy: -80.832810 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -573.211547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211547 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.039 local terms energy: -164.023038 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -578.029118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029118 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -158.724174 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -558.482194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482194 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.165 local terms energy: -164.827271 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.981 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -536.947946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947946 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.140 local terms energy: -148.592672 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -528.887398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.887398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887398 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.017 local terms energy: -145.080047 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -528.902399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.902399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902399 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.075 local terms energy: -143.917599 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -516.683571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.683571 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.331 local terms energy: -142.004896 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -488.501515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.501515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.501515 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.495 local terms energy: -138.828146 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.502 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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -482.255618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.255618 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.150 local terms energy: -128.637623 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -43.654 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -128.632578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.632578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.632578 (E_RNA) where: Base-Base interactions energy: -42.982 where: short stacking energy: -15.873 Base-Backbone interact. energy: 0.788 local terms energy: -86.483044 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: 7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -557.350853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.350853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350853 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.123 local terms energy: -163.233223 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -564.680045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680045 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.005 local terms energy: -161.361465 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -546.821130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821130 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.000 local terms energy: -162.303284 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019032 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.165 local terms energy: -152.984834 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.334 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: 163 Temperature: 1.100000 Total energy: -522.913040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.913040 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.184 local terms energy: -136.193893 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060862 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.017 local terms energy: -148.910391 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -528.286134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286134 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.001 local terms energy: -148.706018 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -513.189823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.189823 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -138.836 Base-Backbone interact. energy: 0.015 local terms energy: -151.307160 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -469.955446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.955446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.955446 (E_RNA) where: Base-Base interactions energy: -322.012 where: short stacking energy: -119.938 Base-Backbone interact. energy: -1.211 local terms energy: -146.732430 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -135.108391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.108391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.108391 (E_RNA) where: Base-Base interactions energy: -61.554 where: short stacking energy: -33.796 Base-Backbone interact. energy: 2.644 local terms energy: -76.198538 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -576.050617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.050617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.050617 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.246 local terms energy: -163.415192 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -566.947002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947002 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.002 local terms energy: -161.616712 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -553.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552968 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.003 local terms energy: -160.355612 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -546.915772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915772 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -150.657 Base-Backbone interact. energy: 0.060 local terms energy: -155.484980 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -543.168074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.168074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168074 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.124 local terms energy: -158.457546 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -528.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.804230 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -149.456 Base-Backbone interact. energy: -1.102 local terms energy: -130.940552 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -517.735751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.735751 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.044 local terms energy: -142.743189 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -505.429673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.429673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.429673 (E_RNA) where: Base-Base interactions energy: -365.591 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.032 local terms energy: -139.807455 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -43.543 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -455.321978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.321978 (E_RNA) where: Base-Base interactions energy: -328.510 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.009 local terms energy: -126.803654 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -152.368673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.368673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.368673 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -45.359 Base-Backbone interact. energy: 1.208 local terms energy: -87.631251 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -572.571124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571124 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.174 local terms energy: -163.638725 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -559.246099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246099 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.233 local terms energy: -161.355165 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.868 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -547.922908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922908 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.099 local terms energy: -151.167015 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -547.078408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078408 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.044 local terms energy: -155.626998 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -531.791262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791262 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.036 local terms energy: -154.159215 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -535.010724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010724 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.055 local terms energy: -158.709800 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -512.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439038 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.620 local terms energy: -127.395868 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -501.701948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701948 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.004 local terms energy: -121.447054 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -44.348 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -503.675151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.675151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.675151 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.100 local terms energy: -139.741871 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -129.706502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.706502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.706502 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -42.572 Base-Backbone interact. energy: 0.813 local terms energy: -78.438194 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -581.510035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510035 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.620 local terms energy: -165.657495 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -559.410212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.410212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410212 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.332 local terms energy: -154.928925 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -546.316271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.316271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316271 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.241 local terms energy: -146.288462 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -545.496786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496786 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.003 local terms energy: -153.663231 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.765 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -533.207681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.207681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.207681 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.004 local terms energy: -150.854839 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -525.439923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439923 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.004 local terms energy: -147.372280 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -493.727606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.727606 (E_RNA) where: Base-Base interactions energy: -363.476 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.021 local terms energy: -130.917387 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -512.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922989 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.661 local terms energy: -149.754263 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -465.318243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.318243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.318243 (E_RNA) where: Base-Base interactions energy: -354.819 where: short stacking energy: -137.002 Base-Backbone interact. energy: 2.585 local terms energy: -113.084822 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -121.910655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.910655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.910655 (E_RNA) where: Base-Base interactions energy: -45.214 where: short stacking energy: -33.593 Base-Backbone interact. energy: 1.295 local terms energy: -77.991648 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -569.518530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518530 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.042 local terms energy: -161.459371 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -561.712339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712339 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.003 local terms energy: -155.291842 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -45.535 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -548.631363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631363 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.003 local terms energy: -152.824048 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -543.680015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.680015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680015 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.004301 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -538.553583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.553583 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.030 local terms energy: -162.183731 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -539.383794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383794 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.299 local terms energy: -151.476614 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.854404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.854404 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.007 local terms energy: -146.803056 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -496.328960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328960 (E_RNA) where: Base-Base interactions energy: -366.219 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.031 local terms energy: -132.156318 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -502.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.112150 (E_RNA) where: Base-Base interactions energy: -365.808 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.543 local terms energy: -135.760371 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -117.267880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.267880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.267880 (E_RNA) where: Base-Base interactions energy: -45.452 where: short stacking energy: -29.843 Base-Backbone interact. energy: 0.067 local terms energy: -71.882842 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -563.298751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298751 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.001 local terms energy: -157.944133 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.699 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -566.031052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031052 (E_RNA) where: Base-Base interactions energy: -405.208 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -160.821660 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -47.993 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -557.833192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833192 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.021 local terms energy: -166.916928 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -553.233098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233098 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.295 local terms energy: -159.508049 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -49.139 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -522.004505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.004505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.004505 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.138 local terms energy: -148.529751 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -525.284064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284064 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.067 local terms energy: -141.091428 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -42.454 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -524.021753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021753 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.154 local terms energy: -142.723181 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -46.887 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -514.686696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.686696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.686696 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.005 local terms energy: -138.192344 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.294100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.294100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294100 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.241 local terms energy: -136.673040 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -134.021051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.021051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.021051 (E_RNA) where: Base-Base interactions energy: -48.257 where: short stacking energy: -24.656 Base-Backbone interact. energy: 0.810 local terms energy: -86.994937 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -575.741479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.741479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741479 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.004 local terms energy: -164.912987 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.195 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -570.947154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947154 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -160.031 Base-Backbone interact. energy: 0.058 local terms energy: -162.769580 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -547.368540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.368540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368540 (E_RNA) where: Base-Base interactions energy: -384.375 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.022 local terms energy: -162.971102 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.744 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -557.363372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.363372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363372 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.005 local terms energy: -151.900899 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.749 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -533.296620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296620 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.019 local terms energy: -144.357479 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -534.057302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.057302 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.373937 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -45.227 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -514.204667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204667 (E_RNA) where: Base-Base interactions energy: -373.018 where: short stacking energy: -144.404 Base-Backbone interact. energy: 1.451 local terms energy: -142.637681 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -45.378 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -521.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679178 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -149.786 Base-Backbone interact. energy: 0.510 local terms energy: -143.261014 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.066 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -499.883922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883922 (E_RNA) where: Base-Base interactions energy: -355.736 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.012 local terms energy: -145.161322 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -152.963471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.963471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.963471 (E_RNA) where: Base-Base interactions energy: -64.354 where: short stacking energy: -49.605 Base-Backbone interact. energy: 1.224 local terms energy: -89.834221 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -12.351 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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -571.708471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708471 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.126 local terms energy: -164.708655 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -567.847464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.847464 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.003 local terms energy: -162.622366 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -561.575474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575474 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.001 local terms energy: -149.919758 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -542.690851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690851 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.001 local terms energy: -155.724012 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.564 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -536.805386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.805386 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.339 local terms energy: -154.141043 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.935303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.935303 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.288 local terms energy: -144.296368 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -520.324112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.324112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324112 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.470 local terms energy: -146.905349 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -504.503238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503238 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.433 local terms energy: -133.718284 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -45.669 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -506.261387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261387 (E_RNA) where: Base-Base interactions energy: -361.522 where: short stacking energy: -140.569 Base-Backbone interact. energy: 0.065 local terms energy: -144.804210 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -123.325979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.325979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.325979 (E_RNA) where: Base-Base interactions energy: -30.177 where: short stacking energy: -15.540 Base-Backbone interact. energy: -0.388 local terms energy: -92.760515 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: 5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -570.930563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930563 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.222 local terms energy: -164.340651 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -566.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.388306 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.351 local terms energy: -160.581014 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.650 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -553.822798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822798 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.060 local terms energy: -160.155898 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -555.718283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718283 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.528 local terms energy: -150.523193 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -548.133559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133559 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.035 local terms energy: -154.012153 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -525.082446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.082446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082446 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.102 local terms energy: -139.244228 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -512.112494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112494 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.001 local terms energy: -153.036911 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -43.302 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -496.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.404450 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.117 local terms energy: -136.595209 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -492.970495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.970495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970495 (E_RNA) where: Base-Base interactions energy: -356.103 where: short stacking energy: -130.538 Base-Backbone interact. energy: -0.088 local terms energy: -138.244593 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -135.917591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.917591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.917591 (E_RNA) where: Base-Base interactions energy: -63.943 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.317 local terms energy: -72.185587 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -569.183596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.183596 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.007 local terms energy: -163.169891 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -566.182544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182544 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.618 local terms energy: -162.380622 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -562.913084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913084 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.013 local terms energy: -159.809030 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -557.922184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922184 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.002 local terms energy: -156.758971 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -527.452982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452982 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.382 local terms energy: -144.623287 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -535.432711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432711 (E_RNA) where: Base-Base interactions energy: -394.253 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.007 local terms energy: -141.172870 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -503.507822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.507822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507822 (E_RNA) where: Base-Base interactions energy: -373.186 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.208 local terms energy: -130.113087 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -505.631348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631348 (E_RNA) where: Base-Base interactions energy: -360.494 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.007 local terms energy: -145.130743 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -493.296275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296275 (E_RNA) where: Base-Base interactions energy: -357.725 where: short stacking energy: -133.578 Base-Backbone interact. energy: -1.201 local terms energy: -134.553367 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -128.045691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.045691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.045691 (E_RNA) where: Base-Base interactions energy: -48.350 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.508 local terms energy: -79.187609 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -573.278318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.278318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278318 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.002 local terms energy: -161.753992 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -559.888524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888524 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.031 local terms energy: -156.853586 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.557 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -558.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288174 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.004 local terms energy: -155.825586 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -551.646058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646058 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -156.081 Base-Backbone interact. energy: 0.036 local terms energy: -152.918986 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -538.458383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.458383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458383 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.075 local terms energy: -149.428636 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -524.164901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164901 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.002 local terms energy: -144.450770 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -531.184909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184909 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.582 local terms energy: -148.906569 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -44.953 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986215 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.011 local terms energy: -142.402041 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -46.520 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -497.983207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.983207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.983207 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.116 local terms energy: -127.950213 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -41.397 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -131.816274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.816274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.816274 (E_RNA) where: Base-Base interactions energy: -46.771 where: short stacking energy: -42.989 Base-Backbone interact. energy: -0.707 local terms energy: -84.338186 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: 5.074 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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -555.952774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952774 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.008 local terms energy: -154.475236 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -566.463868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.463868 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.049 local terms energy: -163.914249 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -559.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050145 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.042 local terms energy: -156.538275 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.216 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -545.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268311 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.001 local terms energy: -150.855825 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -564.021837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021837 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.000 local terms energy: -158.710935 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -514.666512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.666512 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.028 local terms energy: -147.852113 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -44.139 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -529.782005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782005 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.021 local terms energy: -147.818244 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -513.791641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.791641 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.080 local terms energy: -150.829971 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -466.210315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.210315 (E_RNA) where: Base-Base interactions energy: -325.858 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.234 local terms energy: -140.117828 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -129.142393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.142393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.142393 (E_RNA) where: Base-Base interactions energy: -44.148 where: short stacking energy: -30.111 Base-Backbone interact. energy: 1.060 local terms energy: -86.054039 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: 6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -571.811205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811205 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.001 local terms energy: -170.349199 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -567.594839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594839 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.020 local terms energy: -162.196495 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -554.607906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607906 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.122 local terms energy: -158.104548 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.646 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -548.619327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619327 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.014 local terms energy: -161.317563 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -535.300906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300906 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.001 local terms energy: -151.463290 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -532.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030077 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.007 local terms energy: -143.671677 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -519.916786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.916786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916786 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.089 local terms energy: -135.248676 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -522.088653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.088653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.088653 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.005 local terms energy: -145.668607 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -46.886 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -412.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.240831 (E_RNA) where: Base-Base interactions energy: -288.332 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.324 local terms energy: -123.584334 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -131.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.462583 (E_RNA) where: Base-Base interactions energy: -70.524 where: short stacking energy: -34.859 Base-Backbone interact. energy: 1.754 local terms energy: -62.692811 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: 10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -569.146822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146822 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.020 local terms energy: -155.556329 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -568.626824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626824 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.366 local terms energy: -164.742765 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -565.845833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845833 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.015 local terms energy: -158.569218 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.583 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: 176 Temperature: 1.050000 Total energy: -546.916335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.916335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916335 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -153.211 Base-Backbone interact. energy: -1.042 local terms energy: -149.414446 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -540.397381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397381 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.616 local terms energy: -149.837401 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -523.107567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.107567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107567 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -140.534 Base-Backbone interact. energy: -0.006 local terms energy: -150.620847 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -513.667674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.667674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.667674 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.010 local terms energy: -140.412461 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -505.682071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.682071 (E_RNA) where: Base-Base interactions energy: -360.882 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.379 local terms energy: -145.313346 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -415.038609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.038609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.038609 (E_RNA) where: Base-Base interactions energy: -284.598 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.413 local terms energy: -130.027119 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.881 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -163.329375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.329375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.329375 (E_RNA) where: Base-Base interactions energy: -79.853 where: short stacking energy: -50.760 Base-Backbone interact. energy: -0.877 local terms energy: -82.599701 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -571.088907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088907 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.041 local terms energy: -167.866574 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -566.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779173 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.001 local terms energy: -167.049786 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -554.490036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490036 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.744510 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -545.902288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902288 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.005 local terms energy: -162.501099 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -543.003441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003441 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.001 local terms energy: -155.051718 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -544.171766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171766 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.006 local terms energy: -151.685888 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -518.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881909 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.049 local terms energy: -137.220618 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -46.655 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -498.169499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.169499 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.596 local terms energy: -126.836187 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -395.007643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.007643 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -124.517 Base-Backbone interact. energy: 1.845 local terms energy: -107.124841 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -29.286 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -135.160355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.160355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.160355 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.005 local terms energy: -91.320373 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -568.207407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207407 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.005 local terms energy: -160.022063 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -561.359612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359612 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.025 local terms energy: -149.920913 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -554.712222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712222 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.025 local terms energy: -160.618398 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.039 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -528.627282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.627282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627282 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.024 local terms energy: -147.446432 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -545.932684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.932684 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.008 local terms energy: -154.697295 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -520.709617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.709617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709617 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.005 local terms energy: -139.653464 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -41.153 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -519.925815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.925815 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.054 local terms energy: -156.011615 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.619661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619661 (E_RNA) where: Base-Base interactions energy: -346.334 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.767 local terms energy: -139.519238 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -389.498939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.498939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.498939 (E_RNA) where: Base-Base interactions energy: -270.152 where: short stacking energy: -107.579 Base-Backbone interact. energy: 0.068 local terms energy: -119.415166 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.918 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -115.609441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.609441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.609441 (E_RNA) where: Base-Base interactions energy: -41.384 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.535 local terms energy: -73.690065 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: 8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -570.587157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587157 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -167.453990 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -551.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.154875 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.048 local terms energy: -150.140046 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -556.402011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.402011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402011 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -156.682019 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.931 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: 179 Temperature: 1.050000 Total energy: -543.555426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555426 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -148.149 Base-Backbone interact. energy: 0.151 local terms energy: -153.988872 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -538.523870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.523870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523870 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.699 local terms energy: -147.490178 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -542.686319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686319 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.003 local terms energy: -147.430738 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -529.289879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.289879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.289879 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.001 local terms energy: -152.125336 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -481.431819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.431819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431819 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.386 local terms energy: -126.571126 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -433.721147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.721147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.721147 (E_RNA) where: Base-Base interactions energy: -301.829 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.009 local terms energy: -131.883242 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -36.424 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -135.651661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.651661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.651661 (E_RNA) where: Base-Base interactions energy: -44.195 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.681 local terms energy: -91.116369 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -563.176052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176052 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.011 local terms energy: -161.958835 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.682 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -564.907478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.907478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907478 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.044 local terms energy: -158.189102 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -560.186945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186945 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.004 local terms energy: -162.723877 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -551.495192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495192 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.047 local terms energy: -153.031495 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -542.965798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.965798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.965798 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.047 local terms energy: -147.532488 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -542.194911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.194911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.194911 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.038 local terms energy: -140.330741 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -526.457169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457169 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.002 local terms energy: -133.881095 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -501.255370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255370 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.174 local terms energy: -129.183052 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -41.469 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -445.244091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.244091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.244091 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.108 local terms energy: -122.681115 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -126.139258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.139258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.139258 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -41.562 Base-Backbone interact. energy: 2.998 local terms energy: -78.365518 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -570.290497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290497 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.309 local terms energy: -157.636589 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.115 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: 181 Temperature: 0.950000 Total energy: -567.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269441 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.000 local terms energy: -157.445177 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -555.236990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.236990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.236990 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.014 local terms energy: -155.201429 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -545.329860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329860 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.009 local terms energy: -146.780446 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -545.812084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812084 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.036 local terms energy: -145.611270 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -532.146886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.146886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146886 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.073 local terms energy: -149.534975 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -522.880665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880665 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.002 local terms energy: -135.714721 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -502.977927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.977927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977927 (E_RNA) where: Base-Base interactions energy: -356.061 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.023 local terms energy: -146.894088 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -41.357 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: 181 Temperature: 1.300000 Total energy: -494.374917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.374917 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.009 local terms energy: -140.246274 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -131.358487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.358487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.358487 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -37.086 Base-Backbone interact. energy: 1.579 local terms energy: -92.228917 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -568.560777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560777 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.007 local terms energy: -163.918285 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.074 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -563.786562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786562 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.001 local terms energy: -165.902206 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -549.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839773 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.036 local terms energy: -153.575099 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -532.267123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267123 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.158 local terms energy: -149.834059 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -537.854579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.854579 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.002 local terms energy: -150.138981 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -512.504244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504244 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.033 local terms energy: -146.565800 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -41.291 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -493.882888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882888 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.035 local terms energy: -133.090829 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -516.181580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.181580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181580 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.015 local terms energy: -145.299635 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -470.446265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.446265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.446265 (E_RNA) where: Base-Base interactions energy: -337.440 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.008 local terms energy: -133.824499 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -124.367664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.367664 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -34.722 Base-Backbone interact. energy: 0.254 local terms energy: -81.553379 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -566.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795602 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.025 local terms energy: -161.657473 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.591 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -577.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550909 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.281 local terms energy: -166.244494 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -552.637239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637239 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.067 local terms energy: -154.111816 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.413 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -550.145051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145051 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.242 local terms energy: -151.175620 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -536.585882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585882 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.003 local terms energy: -149.053464 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -518.294575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.294575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.294575 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.086 local terms energy: -136.096153 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.406082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.406082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.406082 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.003 local terms energy: -144.192473 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -491.774872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.774872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774872 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.181 local terms energy: -126.929630 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -467.132031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.132031 (E_RNA) where: Base-Base interactions energy: -345.151 where: short stacking energy: -131.954 Base-Backbone interact. energy: -1.226 local terms energy: -120.755291 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -132.633024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.633024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.633024 (E_RNA) where: Base-Base interactions energy: -45.445 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.367 local terms energy: -86.820499 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -564.731754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731754 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.006 local terms energy: -161.832775 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -567.282060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282060 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.163 local terms energy: -170.164645 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -566.611092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.611092 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.013 local terms energy: -161.770094 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.572 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -545.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130794 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.007 local terms energy: -146.659388 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -523.265500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265500 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.004 local terms energy: -148.837645 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.546 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: 184 Temperature: 1.150000 Total energy: -531.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503355 (E_RNA) where: Base-Base interactions energy: -382.187 where: short stacking energy: -151.400 Base-Backbone interact. energy: 0.708 local terms energy: -150.024785 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -503.353264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.353264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.353264 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.355 local terms energy: -125.314939 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -506.097366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097366 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.004 local terms energy: -140.147136 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -41.448 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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -477.508262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.508262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508262 (E_RNA) where: Base-Base interactions energy: -345.733 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.067 local terms energy: -131.707924 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -137.234306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.234306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.234306 (E_RNA) where: Base-Base interactions energy: -57.644 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.368 local terms energy: -79.351129 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -570.631602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631602 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.079 local terms energy: -162.415019 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -565.996890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996890 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.157 local terms energy: -165.086027 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -555.199837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.199837 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.917 local terms energy: -150.941281 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.884 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -543.108976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108976 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -149.822 Base-Backbone interact. energy: 0.350 local terms energy: -153.495501 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.027 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -543.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.952173 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.018 local terms energy: -151.217786 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -534.989019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.989019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989019 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.164 local terms energy: -146.062927 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -505.373758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373758 (E_RNA) where: Base-Base interactions energy: -367.413 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.002 local terms energy: -137.959224 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -43.783 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: 185 Temperature: 1.250000 Total energy: -494.663291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.663291 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.102 local terms energy: -123.542559 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -483.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505398 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -134.189 Base-Backbone interact. energy: -0.108 local terms energy: -140.575897 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -143.974563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.974563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.974563 (E_RNA) where: Base-Base interactions energy: -61.767 where: short stacking energy: -47.064 Base-Backbone interact. energy: -1.089 local terms energy: -81.118018 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.963 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -574.982164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982164 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.003 local terms energy: -159.609217 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -552.753438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753438 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.033 local terms energy: -159.296223 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.209 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -540.278280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.278280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278280 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.002 local terms energy: -144.790574 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -549.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842258 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -151.595 Base-Backbone interact. energy: 0.435 local terms energy: -156.492275 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -528.662687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.662687 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.113 local terms energy: -143.471300 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -536.403609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403609 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.018 local terms energy: -156.710190 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -463.606909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.606909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.606909 (E_RNA) where: Base-Base interactions energy: -334.178 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.217 local terms energy: -129.212157 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.282 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -506.134029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.134029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.134029 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -139.160 Base-Backbone interact. energy: -1.013 local terms energy: -139.891981 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -481.064600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.064600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064600 (E_RNA) where: Base-Base interactions energy: -334.045 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.286 local terms energy: -146.732920 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -134.064774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.064774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.064774 (E_RNA) where: Base-Base interactions energy: -45.208 where: short stacking energy: -24.557 Base-Backbone interact. energy: -0.365 local terms energy: -88.491395 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -1.948 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -577.850969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850969 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.088 local terms energy: -167.429510 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -562.288454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288454 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.012 local terms energy: -157.278886 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -549.373121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373121 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.015 local terms energy: -150.242654 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -536.712079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712079 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.068 local terms energy: -145.633900 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -548.818068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818068 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.246 local terms energy: -156.328024 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -532.342813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.342813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342813 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.006 local terms energy: -155.526089 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -522.017480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.017480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017480 (E_RNA) where: Base-Base interactions energy: -373.297 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.007 local terms energy: -148.713223 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -482.173019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173019 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.009 local terms energy: -132.920840 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -45.027 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -485.924909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.924909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.924909 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.306 local terms energy: -130.374613 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -118.807291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.807291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.807291 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -24.685 Base-Backbone interact. energy: -0.128 local terms energy: -76.762691 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: 4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -573.992776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992776 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.122 local terms energy: -161.919610 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -573.855313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855313 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.441 local terms energy: -160.479073 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -554.515245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515245 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.009 local terms energy: -165.796604 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -543.366530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366530 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.002 local terms energy: -161.163869 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -532.978598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978598 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.002 local terms energy: -144.905892 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -533.964145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.964145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964145 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.043 local terms energy: -149.822837 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -523.941442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.941442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.941442 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.033 local terms energy: -145.681260 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -513.455655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.455655 (E_RNA) where: Base-Base interactions energy: -364.688 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.007 local terms energy: -148.760571 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -497.286386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.286386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.286386 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.223 local terms energy: -129.730386 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -129.457616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.457616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.457616 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -21.242 Base-Backbone interact. energy: 0.946 local terms energy: -91.634095 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -565.971900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971900 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.007 local terms energy: -166.201733 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -565.231873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231873 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.252 local terms energy: -159.803416 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -548.890582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.890582 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.004 local terms energy: -155.292044 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -548.073710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073710 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.046 local terms energy: -157.783259 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -48.818 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -539.961927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.961927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.961927 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.219 local terms energy: -148.050868 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -522.894658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.894658 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.123 local terms energy: -145.110695 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.069 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -524.527736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.527736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527736 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.002 local terms energy: -146.904984 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -518.290792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.290792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.290792 (E_RNA) where: Base-Base interactions energy: -382.104 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.035 local terms energy: -136.151748 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -519.730414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730414 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.152 local terms energy: -143.076502 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -43.964 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -127.841375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.841375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.841375 (E_RNA) where: Base-Base interactions energy: -43.226 where: short stacking energy: -34.916 Base-Backbone interact. energy: 0.782 local terms energy: -85.398118 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -577.627548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627548 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.531 local terms energy: -170.948961 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -565.639926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.639926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639926 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.579 local terms energy: -159.182553 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -554.267658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267658 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.000 local terms energy: -151.089049 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.755 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -546.115798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115798 (E_RNA) where: Base-Base interactions energy: -389.829 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.286544 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.417 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -545.569763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569763 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -149.128 Base-Backbone interact. energy: 0.175 local terms energy: -152.311154 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.031 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -531.481574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.481574 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.042 local terms energy: -142.452714 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -528.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.499748 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.002 local terms energy: -136.150797 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -513.744200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744200 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -139.677 Base-Backbone interact. energy: 0.195 local terms energy: -141.654090 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013646 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.018 local terms energy: -137.939242 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -134.652382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.652382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.652382 (E_RNA) where: Base-Base interactions energy: -56.165 where: short stacking energy: -43.757 Base-Backbone interact. energy: 0.444 local terms energy: -78.930918 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -2.374 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -565.377520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377520 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.004 local terms energy: -158.637247 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -559.498173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498173 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.001 local terms energy: -164.786165 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -563.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720562 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.111 local terms energy: -154.039519 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -50.667 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -546.285154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285154 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.047 local terms energy: -147.188195 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.156 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -536.770991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770991 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.170 local terms energy: -149.564697 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -537.756300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756300 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.001 local terms energy: -142.674942 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -527.892850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.892850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892850 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.195 local terms energy: -146.695854 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -518.264116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.264116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264116 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.759 local terms energy: -132.399043 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -43.645 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -525.948574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.948574 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.003 local terms energy: -151.660087 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -132.452287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.452287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.452287 (E_RNA) where: Base-Base interactions energy: -46.813 where: short stacking energy: -33.881 Base-Backbone interact. energy: -1.187 local terms energy: -84.452778 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -563.911899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911899 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.217 local terms energy: -164.379784 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -573.046548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046548 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -165.563 Base-Backbone interact. energy: 0.198 local terms energy: -162.970841 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.363 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -552.326676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326676 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.008 local terms energy: -156.719675 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -539.472793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.472793 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.003 local terms energy: -141.979625 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -548.149485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149485 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.008 local terms energy: -159.565009 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -529.615129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.615129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.615129 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.001 local terms energy: -144.794061 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -519.965017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965017 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.086 local terms energy: -135.092780 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.666542 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.829 local terms energy: -125.623924 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -42.545 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -476.291110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.291110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.291110 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.016 local terms energy: -142.323700 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -131.566536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.566536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.566536 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.759 local terms energy: -91.665867 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -561.027510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027510 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.003 local terms energy: -153.650842 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -577.533161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.533161 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.002 local terms energy: -164.310973 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -547.149339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149339 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.018 local terms energy: -141.475144 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -47.214 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: 193 Temperature: 1.050000 Total energy: -544.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822276 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.095 local terms energy: -158.419318 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -541.739283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739283 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -155.640 Base-Backbone interact. energy: 2.363 local terms energy: -154.584235 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -541.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392165 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.043 local terms energy: -154.773476 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.687 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -517.056350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.056350 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.108 local terms energy: -135.846286 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -45.133 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -515.251546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.251546 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.144 local terms energy: -149.909227 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -476.849023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.849023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849023 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.110 local terms energy: -132.510725 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -144.235191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.235191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.235191 (E_RNA) where: Base-Base interactions energy: -67.887 where: short stacking energy: -37.697 Base-Backbone interact. energy: -2.296 local terms energy: -74.052131 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -9.422 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -571.365850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365850 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.000 local terms energy: -165.934579 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -559.933479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933479 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.675365 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -553.580337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.580337 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.022 local terms energy: -155.559087 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -551.628775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.628775 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.002 local terms energy: -154.972720 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -532.289865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289865 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.080 local terms energy: -147.852585 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -45.559 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -532.381749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.381749 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.008 local terms energy: -151.314089 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -507.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.690598 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.086 local terms energy: -139.716061 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -40.915 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -514.426910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.426910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426910 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.001 local terms energy: -150.262072 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -486.630846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.630846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630846 (E_RNA) where: Base-Base interactions energy: -349.505 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.118 local terms energy: -137.007478 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -127.626818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.626818 (E_RNA) where: Base-Base interactions energy: -41.047 where: short stacking energy: -21.880 Base-Backbone interact. energy: -0.418 local terms energy: -86.161499 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: 6.010 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -566.186559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186559 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.021 local terms energy: -162.100844 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.167 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -568.324132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324132 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.000 local terms energy: -165.521787 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.745 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -548.161479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161479 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -154.491 Base-Backbone interact. energy: 0.930 local terms energy: -156.547909 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -553.307323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307323 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.003 local terms energy: -157.964981 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -549.962927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962927 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.001 local terms energy: -155.861188 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -515.478401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478401 (E_RNA) where: Base-Base interactions energy: -380.821 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.033 local terms energy: -134.624675 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -519.676115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.676115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.676115 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.002 local terms energy: -147.903170 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -43.902 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -505.006424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.006424 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.002 local terms energy: -127.113496 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -41.204 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -458.545608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.545608 (E_RNA) where: Base-Base interactions energy: -337.125 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.215 local terms energy: -121.206225 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.235245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.235245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.235245 (E_RNA) where: Base-Base interactions energy: -59.116 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.785 local terms energy: -73.333408 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -565.832924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832924 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.040 local terms energy: -166.800118 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -553.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951644 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -158.265 Base-Backbone interact. energy: 0.122 local terms energy: -155.320383 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -560.775243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775243 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.003 local terms energy: -159.706357 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -532.166324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.166324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.166324 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.042 local terms energy: -141.085621 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -529.892551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.892551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.892551 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.054 local terms energy: -146.187234 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -41.141 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -525.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431646 (E_RNA) where: Base-Base interactions energy: -373.986 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.173 local terms energy: -151.271903 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -541.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524731 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.050 local terms energy: -153.321984 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -47.143 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -505.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028516 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.018 local terms energy: -145.461909 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -42.669 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -439.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.915735 (E_RNA) where: Base-Base interactions energy: -297.013 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.132 local terms energy: -142.771202 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.495 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -129.200790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.200790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.200790 (E_RNA) where: Base-Base interactions energy: -55.851 where: short stacking energy: -48.065 Base-Backbone interact. energy: -1.134 local terms energy: -72.216121 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -565.692400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692400 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.001 local terms energy: -159.882233 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -567.544093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544093 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.002 local terms energy: -160.088832 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -559.123705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123705 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.021 local terms energy: -156.148557 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -530.069176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069176 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.030 local terms energy: -149.539273 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.317 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -529.484302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484302 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.001 local terms energy: -144.178631 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.787035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.787035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.787035 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -150.267 Base-Backbone interact. energy: 0.140 local terms energy: -138.774589 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -46.026 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -530.171994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.171994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171994 (E_RNA) where: Base-Base interactions energy: -382.013 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.175 local terms energy: -147.983721 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -503.694088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.694088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694088 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.002 local terms energy: -128.758717 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -460.103885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.103885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.103885 (E_RNA) where: Base-Base interactions energy: -328.231 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.083 local terms energy: -131.789858 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -126.474518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.474518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.474518 (E_RNA) where: Base-Base interactions energy: -51.623 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.651 local terms energy: -74.200093 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -5.619 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -566.396084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.396084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.396084 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.001 local terms energy: -161.787250 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -558.477866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477866 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.004 local terms energy: -161.005616 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -550.655465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655465 (E_RNA) where: Base-Base interactions energy: -393.586 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.003 local terms energy: -157.083007 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.729701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729701 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.003 local terms energy: -154.139473 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -530.605171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.605171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605171 (E_RNA) where: Base-Base interactions energy: -381.022 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.248 local terms energy: -149.334540 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -44.443 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -502.573569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.573569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573569 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.295 local terms energy: -144.740305 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -507.002226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.002226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.002226 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.006 local terms energy: -141.448087 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -516.411472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411472 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.005 local terms energy: -146.310138 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -431.453123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.453123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.453123 (E_RNA) where: Base-Base interactions energy: -302.857 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.325 local terms energy: -128.422231 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -146.130239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.130239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.130239 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -32.025 Base-Backbone interact. energy: -0.098 local terms energy: -102.801509 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -570.272466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272466 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.005 local terms energy: -157.408313 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -568.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190348 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.005 local terms energy: -156.335977 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -562.121845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121845 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.296 local terms energy: -167.665871 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -540.912824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.912824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912824 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.029 local terms energy: -150.721339 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -512.987127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.987127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987127 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.104 local terms energy: -139.170004 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -528.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555183 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.004 local terms energy: -144.269182 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -46.981 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -526.318135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318135 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -139.674 Base-Backbone interact. energy: 0.369 local terms energy: -139.103550 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -505.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.396606 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.068 local terms energy: -140.930766 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -448.254045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.254045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.254045 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.189 local terms energy: -130.438508 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -120.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470214 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.556 local terms energy: -80.143249 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -572.002885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.002885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002885 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.010 local terms energy: -162.872104 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -564.106747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.106747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106747 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.004 local terms energy: -156.669533 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -548.923407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923407 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.238 local terms energy: -149.159526 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -549.570853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570853 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.045 local terms energy: -160.116885 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -527.803450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.803450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.803450 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.002 local terms energy: -138.484842 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -526.761383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761383 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -151.620 Base-Backbone interact. energy: -1.002 local terms energy: -137.344268 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -514.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267745 (E_RNA) where: Base-Base interactions energy: -368.604 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.015 local terms energy: -145.648858 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -508.258391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258391 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.066 local terms energy: -142.886784 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -474.967842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.967842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.967842 (E_RNA) where: Base-Base interactions energy: -341.941 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.075 local terms energy: -132.951719 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -141.015270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.015270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.015270 (E_RNA) where: Base-Base interactions energy: -57.636 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.354 local terms energy: -84.867633 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -576.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332447 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.134 local terms energy: -165.162577 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.442 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -570.190148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190148 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.004 local terms energy: -167.807816 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -552.500605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.500605 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.046 local terms energy: -151.242186 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -47.621 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -553.025666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025666 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.014 local terms energy: -153.643438 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -52.095 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: 201 Temperature: 1.100000 Total energy: -548.394054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394054 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.083 local terms energy: -155.003197 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -521.593794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.593794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593794 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.119 local terms energy: -145.251200 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.920 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -513.406145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.406145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406145 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.527 local terms energy: -140.355794 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -510.921223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921223 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.003 local terms energy: -147.693034 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -457.594687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.594687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.594687 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.158 local terms energy: -130.916808 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -130.927219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.927219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.927219 (E_RNA) where: Base-Base interactions energy: -56.553 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.577 local terms energy: -73.796805 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -580.305247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305247 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.002 local terms energy: -168.330500 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -562.853013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853013 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.013 local terms energy: -153.837299 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -556.456573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456573 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.001 local terms energy: -164.434738 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -549.584863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584863 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.002 local terms energy: -155.475879 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.894 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -533.735605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.735605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735605 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.008 local terms energy: -149.596523 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -541.439626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.439626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439626 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.003 local terms energy: -151.167860 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -496.945252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945252 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.426 local terms energy: -131.657759 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -47.101 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -516.199878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199878 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.320 local terms energy: -148.616275 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -469.278523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.278523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278523 (E_RNA) where: Base-Base interactions energy: -338.029 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.101 local terms energy: -131.148477 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -41.103 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: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -141.661727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.661727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.661727 (E_RNA) where: Base-Base interactions energy: -57.212 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.395 local terms energy: -84.054596 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -574.925474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925474 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.471 local terms energy: -160.660014 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -570.150884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150884 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.003 local terms energy: -164.552757 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -554.674240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674240 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.296 local terms energy: -162.373017 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -45.159 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -541.743265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743265 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.018 local terms energy: -150.868320 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -43.308 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -523.422523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.422523 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.110 local terms energy: -145.746844 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -530.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.896208 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.240 local terms energy: -152.691384 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.859 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -517.686149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.686149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.686149 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.143 local terms energy: -143.393524 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -512.971822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.971822 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.043 local terms energy: -141.687708 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -44.851 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: 203 Temperature: 1.300000 Total energy: -525.794968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.794968 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.248 local terms energy: -146.038677 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -140.496083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.496083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.496083 (E_RNA) where: Base-Base interactions energy: -54.769 where: short stacking energy: -22.386 Base-Backbone interact. energy: 1.466 local terms energy: -87.192402 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -577.694041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694041 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.002 local terms energy: -162.794557 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.493 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -580.339977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339977 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.003 local terms energy: -168.681733 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -543.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880758 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.087 local terms energy: -154.804729 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -545.650250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650250 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.002 local terms energy: -150.126688 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.110 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -540.248154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248154 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -150.805 Base-Backbone interact. energy: 0.543 local terms energy: -147.322880 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -45.320 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329644 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -154.192 Base-Backbone interact. energy: 0.479 local terms energy: -146.832518 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -526.282391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.282391 (E_RNA) where: Base-Base interactions energy: -368.955 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.004 local terms energy: -157.424192 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -512.372403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372403 (E_RNA) where: Base-Base interactions energy: -378.457 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.634 local terms energy: -133.281456 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -501.370406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.370406 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.009 local terms energy: -132.981230 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -46.945 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -132.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.454877 (E_RNA) where: Base-Base interactions energy: -53.824 where: short stacking energy: -29.681 Base-Backbone interact. energy: 1.195 local terms energy: -79.825223 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -566.084978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.084978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.084978 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.090 local terms energy: -155.377417 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -558.484214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484214 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.000 local terms energy: -154.753832 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -553.290578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290578 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.084 local terms energy: -155.023464 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.959 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -548.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061705 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.002 local terms energy: -153.404522 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -546.760554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760554 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.002 local terms energy: -148.458309 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -515.440044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.440044 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.155 local terms energy: -140.649019 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -521.949007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.949007 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.003 local terms energy: -148.202719 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -520.669903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.669903 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.036 local terms energy: -141.179925 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -478.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132040 (E_RNA) where: Base-Base interactions energy: -349.977 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.085 local terms energy: -128.070357 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -118.894090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.894090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.894090 (E_RNA) where: Base-Base interactions energy: -43.069 where: short stacking energy: -18.564 Base-Backbone interact. energy: -0.336 local terms energy: -75.488809 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: 13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -560.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.033840 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.426 local terms energy: -162.051414 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -558.701031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701031 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.047 local terms energy: -157.577002 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -549.099889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.099889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099889 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.166 local terms energy: -157.404842 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -44.718 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -554.119766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119766 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.056 local terms energy: -159.164009 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -539.599537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599537 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.009 local terms energy: -143.444184 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.353 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -529.308947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308947 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.173 local terms energy: -149.213534 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -525.649399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.649399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.649399 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.002 local terms energy: -149.000102 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -511.041593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.041593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.041593 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.030 local terms energy: -132.681219 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -45.204 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -444.469894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.469894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.469894 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.372 local terms energy: -112.681508 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -37.281 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -139.749271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.749271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.749271 (E_RNA) where: Base-Base interactions energy: -55.889 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.146 local terms energy: -83.714185 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -573.248516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.248516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248516 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.010 local terms energy: -165.000626 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -569.316597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.316597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316597 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.075261 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -549.015535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.015535 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.002 local terms energy: -159.450518 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -545.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540844 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -154.696 Base-Backbone interact. energy: 0.217 local terms energy: -151.615645 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -539.822266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822266 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.065 local terms energy: -153.838730 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -515.616843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.616843 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.007 local terms energy: -145.438476 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -517.514121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514121 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.310 local terms energy: -143.538548 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -497.007855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.007855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.007855 (E_RNA) where: Base-Base interactions energy: -366.709 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.004 local terms energy: -130.295112 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -460.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.109610 (E_RNA) where: Base-Base interactions energy: -319.480 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.250 local terms energy: -140.379157 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -145.591672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.591672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.591672 (E_RNA) where: Base-Base interactions energy: -70.770 where: short stacking energy: -35.719 Base-Backbone interact. energy: 1.981 local terms energy: -76.802612 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -564.229622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229622 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.577 local terms energy: -155.422781 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -559.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254802 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.000 local terms energy: -159.103599 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -561.526686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526686 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.047 local terms energy: -161.930549 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -550.495597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495597 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.089 local terms energy: -156.218254 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -537.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.611274 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.158 local terms energy: -144.268547 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -520.358530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.358530 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.006 local terms energy: -141.485339 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -41.981 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -493.836636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836636 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.341 local terms energy: -124.621098 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -39.770 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -510.316263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.316263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316263 (E_RNA) where: Base-Base interactions energy: -372.657 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.032 local terms energy: -139.794132 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -455.069888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.069888 (E_RNA) where: Base-Base interactions energy: -333.148 where: short stacking energy: -140.952 Base-Backbone interact. energy: 0.179 local terms energy: -122.100008 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -118.834836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.834836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.834836 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -29.150 Base-Backbone interact. energy: -0.592 local terms energy: -77.068951 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: 7.557 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -568.750452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.750452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750452 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.000 local terms energy: -168.847583 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -564.092704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092704 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.267 local terms energy: -144.005056 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.147 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -553.386362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.386362 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.005 local terms energy: -158.585615 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -558.858774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.858774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858774 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -157.532 Base-Backbone interact. energy: -1.173 local terms energy: -154.897586 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -536.221627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221627 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.001 local terms energy: -148.082010 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -495.279135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.279135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.279135 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.116 local terms energy: -141.253969 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -42.770 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: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -515.708360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.708360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708360 (E_RNA) where: Base-Base interactions energy: -378.025 where: short stacking energy: -141.504 Base-Backbone interact. energy: 1.830 local terms energy: -139.513449 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -514.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.601728 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.001 local terms energy: -140.954322 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -508.187880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.187880 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.089 local terms energy: -136.669556 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -48.100 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -158.370474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.370474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.370474 (E_RNA) where: Base-Base interactions energy: -76.250 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.876 local terms energy: -81.244458 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -577.568536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568536 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -164.848653 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -566.938626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938626 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.335 local terms energy: -162.063492 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -560.120311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120311 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.001 local terms energy: -166.904438 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -560.090445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090445 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.008 local terms energy: -159.488175 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.139 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -523.796983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.796983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796983 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.077 local terms energy: -146.465456 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -40.932 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -530.301198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.301198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301198 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.003 local terms energy: -148.117541 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -526.161942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.161942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161942 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.001 local terms energy: -143.517967 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -515.207993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207993 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.657 local terms energy: -143.721005 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -505.669447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669447 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.007 local terms energy: -133.107053 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -42.207 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -124.761413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.761413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.761413 (E_RNA) where: Base-Base interactions energy: -50.425 where: short stacking energy: -36.651 Base-Backbone interact. energy: -1.759 local terms energy: -72.577213 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: 4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -570.572996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572996 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.398 local terms energy: -160.044824 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -564.680478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680478 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.003 local terms energy: -156.189102 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -556.402935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.402935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402935 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.187 local terms energy: -156.112650 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -541.485714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485714 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.001 local terms energy: -148.225844 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -539.819744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819744 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.004 local terms energy: -144.529784 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.398 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -530.250619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.250619 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.291 local terms energy: -151.856473 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -45.390 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -513.195911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.195911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.195911 (E_RNA) where: Base-Base interactions energy: -373.811 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.103 local terms energy: -139.281882 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -43.654 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: 211 Temperature: 1.250000 Total energy: -509.082337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.082337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082337 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.020 local terms energy: -143.034601 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -40.804 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -510.488796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.488796 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.104 local terms energy: -138.715394 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -43.130 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -128.424347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.424347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.424347 (E_RNA) where: Base-Base interactions energy: -28.877 where: short stacking energy: -28.823 Base-Backbone interact. energy: 0.584 local terms energy: -100.131236 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -570.305911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305911 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -166.025561 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -556.707977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707977 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.007 local terms energy: -153.033148 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -550.616215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616215 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.291 local terms energy: -147.569570 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -541.802584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802584 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.833 local terms energy: -149.812188 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -550.886447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.886447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886447 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.003 local terms energy: -144.288904 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.800 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: 212 Temperature: 1.150000 Total energy: -538.269110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269110 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.159 local terms energy: -144.543958 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -44.798 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -495.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046201 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.161 local terms energy: -130.463302 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -516.967903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.967903 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.205503 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -490.475519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475519 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.198 local terms energy: -126.718801 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -127.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.671601 (E_RNA) where: Base-Base interactions energy: -43.228 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.667 local terms energy: -83.776780 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -19.070 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -574.837250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837250 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.006 local terms energy: -168.913305 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -556.205623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205623 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.001 local terms energy: -159.305560 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -43.937 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -560.905322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905322 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.241 local terms energy: -153.954835 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.425 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -552.671471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671471 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.005 local terms energy: -154.418398 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.140 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -540.154804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154804 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.001 local terms energy: -150.903545 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.630 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -532.381570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.381570 (E_RNA) where: Base-Base interactions energy: -369.070 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.007 local terms energy: -163.304410 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -511.955862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955862 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.008 local terms energy: -141.169302 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.659434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659434 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.003 local terms energy: -144.403954 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -516.452573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.452573 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.270 local terms energy: -138.983919 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -121.538953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.538953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.538953 (E_RNA) where: Base-Base interactions energy: -38.979 where: short stacking energy: -28.552 Base-Backbone interact. energy: -0.392 local terms energy: -82.995342 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: 5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -577.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654959 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.386 local terms energy: -163.962564 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -560.280057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.280057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.280057 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.002 local terms energy: -153.270841 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -557.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738618 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.121 local terms energy: -150.101097 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -554.331528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.331528 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.678 local terms energy: -161.099800 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -531.626907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626907 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.001 local terms energy: -153.507507 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -527.446066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.446066 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.648 local terms energy: -138.857400 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -524.804180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.804180 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.004 local terms energy: -150.199458 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -521.573923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573923 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.022 local terms energy: -143.857973 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -505.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426332 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.003 local terms energy: -136.139854 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -133.181779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.181779 (E_RNA) where: Base-Base interactions energy: -49.315 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.350 local terms energy: -83.516649 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -565.268509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.268509 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.005 local terms energy: -166.228241 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -569.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127451 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.001 local terms energy: -162.069929 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -555.032056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032056 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -151.184 Base-Backbone interact. energy: 1.246 local terms energy: -156.305397 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -550.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702241 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.297 local terms energy: -154.960667 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -526.080408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.080408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.080408 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -146.019 Base-Backbone interact. energy: 0.348 local terms energy: -145.741392 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -539.791167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791167 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.002 local terms energy: -145.068239 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -501.786929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786929 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.249 local terms energy: -130.809342 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -42.618 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -511.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.855901 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.363 local terms energy: -137.560798 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -455.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.180236 (E_RNA) where: Base-Base interactions energy: -326.199 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.227 local terms energy: -128.754275 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -34.189 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -130.828132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.828132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.828132 (E_RNA) where: Base-Base interactions energy: -57.482 where: short stacking energy: -44.721 Base-Backbone interact. energy: -1.245 local terms energy: -72.101669 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -9.991 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -564.012823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012823 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.011 local terms energy: -158.904475 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -565.431778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431778 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.004 local terms energy: -162.510526 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.377 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -559.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104834 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.281 local terms energy: -155.024105 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -552.027087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027087 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.013 local terms energy: -155.403638 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -533.900725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900725 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.091 local terms energy: -150.151031 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -517.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.750855 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.234 local terms energy: -145.453578 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -40.644 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -515.165969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.165969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.165969 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.074 local terms energy: -139.782730 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -44.160 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -513.569680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.569680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569680 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.046 local terms energy: -139.660965 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -494.984346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984346 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -137.581 Base-Backbone interact. energy: -0.457 local terms energy: -144.604518 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -132.671425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.671425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.671425 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.618 local terms energy: -66.862513 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -577.237281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237281 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.000 local terms energy: -161.925677 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -571.798005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.798005 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.002 local terms energy: -163.139127 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -555.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190263 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.031 local terms energy: -149.419223 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -532.615370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615370 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -145.350 Base-Backbone interact. energy: 0.501 local terms energy: -148.166716 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -531.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.276706 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.004 local terms energy: -147.473849 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -531.165636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.165636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165636 (E_RNA) where: Base-Base interactions energy: -390.347 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.003 local terms energy: -140.815083 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -537.371871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.371871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371871 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.002 local terms energy: -150.655566 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -516.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.114842 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.240 local terms energy: -147.196053 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -505.032772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.032772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032772 (E_RNA) where: Base-Base interactions energy: -359.857 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.014 local terms energy: -145.161380 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -43.235 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -132.096082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.096082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.096082 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.454 local terms energy: -86.898330 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -576.980899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980899 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.082 local terms energy: -166.435050 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -556.806297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806297 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.002 local terms energy: -159.696959 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -557.999419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999419 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.032 local terms energy: -149.168493 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.015 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -545.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911175 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.149 local terms energy: -151.065395 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -46.568 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -545.986525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.986525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.986525 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.043 local terms energy: -153.970984 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -529.455318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455318 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.151 local terms energy: -138.978413 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -44.259 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -518.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414945 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.024 local terms energy: -152.447011 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -519.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.002248 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.002 local terms energy: -145.273567 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -515.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.233788 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.005 local terms energy: -146.112567 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -135.460002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.460002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.460002 (E_RNA) where: Base-Base interactions energy: -51.238 where: short stacking energy: -35.175 Base-Backbone interact. energy: -0.284 local terms energy: -83.938099 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: 2.308 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -570.582487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.582487 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.007 local terms energy: -172.432610 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -561.537529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537529 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.972 local terms energy: -158.305551 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -549.660527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.660527 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.153 local terms energy: -158.190796 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -552.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298126 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.003 local terms energy: -156.450428 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.332 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -554.085319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085319 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.001 local terms energy: -155.988045 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -529.314542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.314542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314542 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.038 local terms energy: -149.991861 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -527.495512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.495512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495512 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.053 local terms energy: -147.244316 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -499.130758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.130758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130758 (E_RNA) where: Base-Base interactions energy: -354.347 where: short stacking energy: -134.446 Base-Backbone interact. energy: -0.061 local terms energy: -144.722589 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -42.486 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: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -504.885144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.885144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885144 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.008 local terms energy: -126.909807 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -121.587137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.587137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.587137 (E_RNA) where: Base-Base interactions energy: -42.639 where: short stacking energy: -39.982 Base-Backbone interact. energy: -0.475 local terms energy: -78.473321 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 6.295 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: 220 Temperature: 0.900000 Total energy: -563.419637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.419637 (E_RNA) where: Base-Base interactions energy: -401.378 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.001 local terms energy: -162.041252 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -557.220228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220228 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.000 local terms energy: -155.928590 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -551.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660620 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.042 local terms energy: -157.635255 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -543.116954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116954 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.008 local terms energy: -148.308946 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -48.724 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -546.569587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.569587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569587 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.018 local terms energy: -150.419950 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -534.132537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.132537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132537 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.041 local terms energy: -141.753132 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -522.750369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.750369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750369 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.927 local terms energy: -144.036370 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.345 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -511.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.005626 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.127 local terms energy: -143.053356 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -484.644786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.644786 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.020 local terms energy: -129.289568 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -122.559957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.559957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.559957 (E_RNA) where: Base-Base interactions energy: -43.680 where: short stacking energy: -37.013 Base-Backbone interact. energy: -1.264 local terms energy: -77.616515 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: 7.489 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -561.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.942220 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.009 local terms energy: -162.484817 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -551.385136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.385136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385136 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.184 local terms energy: -152.544814 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -44.832 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -554.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.604354 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.157 local terms energy: -160.424346 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -542.910492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910492 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.124 local terms energy: -155.641328 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -47.357 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -536.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927111 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.046 local terms energy: -143.794742 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -535.018353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.018353 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.011 local terms energy: -157.838582 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -519.966438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966438 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.005 local terms energy: -144.255839 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -45.082 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -493.113099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113099 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.020 local terms energy: -136.553356 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -44.949 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -493.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952032 (E_RNA) where: Base-Base interactions energy: -348.996 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.042 local terms energy: -145.783119 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -165.925846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.925846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.925846 (E_RNA) where: Base-Base interactions energy: -92.678 where: short stacking energy: -58.150 Base-Backbone interact. energy: 1.345 local terms energy: -74.592182 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -3.608 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -564.676671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676671 (E_RNA) where: Base-Base interactions energy: -402.595 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.149 local terms energy: -162.525213 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -565.374654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374654 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.533 local terms energy: -159.105420 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -554.281665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281665 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.005 local terms energy: -155.585535 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -546.460706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460706 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.012 local terms energy: -147.400213 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -543.267823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267823 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.218 local terms energy: -155.635173 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -502.831425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.831425 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.108 local terms energy: -132.197373 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -37.901 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -501.747528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.747528 (E_RNA) where: Base-Base interactions energy: -362.962 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.012 local terms energy: -138.773284 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -516.131688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.131688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.131688 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.001 local terms energy: -141.718724 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.875 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -496.888103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888103 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.028 local terms energy: -127.592379 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.274 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -161.806131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.806131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806131 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.608 local terms energy: -91.314258 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: 4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -567.304844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304844 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.668 local terms energy: -163.638351 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -565.257339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257339 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.008 local terms energy: -162.037619 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -559.191625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191625 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.001 local terms energy: -164.994351 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -547.487627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487627 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.043 local terms energy: -150.909312 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.644 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: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -537.571628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.571628 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.003 local terms energy: -144.372970 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.461 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -523.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387328 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -137.907 Base-Backbone interact. energy: 0.178 local terms energy: -151.133082 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -478.947763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.947763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.947763 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.434 local terms energy: -135.830277 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -518.968845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.968845 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.001 local terms energy: -146.265269 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -503.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259226 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.443 local terms energy: -136.312140 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -120.666798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.666798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.666798 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -38.693 Base-Backbone interact. energy: -1.179 local terms energy: -77.585240 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: 0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -571.532435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532435 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.149 local terms energy: -160.090949 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -559.469124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469124 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.002 local terms energy: -158.696127 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -543.877098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.877098 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.001 local terms energy: -151.103408 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -538.554449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554449 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -146.870 Base-Backbone interact. energy: 0.029 local terms energy: -154.175754 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -535.392847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.392847 (E_RNA) where: Base-Base interactions energy: -388.308 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.015 local terms energy: -147.069482 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -531.791316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.791316 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.089 local terms energy: -145.504336 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -523.064412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064412 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.013 local terms energy: -147.986902 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -477.700224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.700224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.700224 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -133.544 Base-Backbone interact. energy: 4.528 local terms energy: -135.698632 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -503.992084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.992084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992084 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.283 local terms energy: -133.095689 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -117.538029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538029 (E_RNA) where: Base-Base interactions energy: -38.033 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.216 local terms energy: -79.902584 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -2.344 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -565.387218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387218 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.018 local terms energy: -159.837532 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.207 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -558.138774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138774 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.004 local terms energy: -160.588051 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -548.924993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924993 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.042 local terms energy: -160.947508 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -553.081494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081494 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.135 local terms energy: -160.215715 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -535.667476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.667476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667476 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.123 local terms energy: -150.960272 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -526.816586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.816586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.816586 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.092 local terms energy: -147.356914 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -515.314574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.314574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314574 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.048 local terms energy: -146.663226 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -43.852 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -509.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.187196 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.002 local terms energy: -133.937071 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -473.081736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.081736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.081736 (E_RNA) where: Base-Base interactions energy: -343.182 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.006 local terms energy: -129.912748 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -123.368965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.368965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.368965 (E_RNA) where: Base-Base interactions energy: -48.791 where: short stacking energy: -37.472 Base-Backbone interact. energy: 1.204 local terms energy: -75.782488 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: 6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -565.139287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139287 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.005 local terms energy: -156.991284 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -564.043720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.043720 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.003 local terms energy: -149.255126 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -551.212632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212632 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -143.544096 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.167 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -544.146810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146810 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.002 local terms energy: -155.810486 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -525.799810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799810 (E_RNA) where: Base-Base interactions energy: -371.757 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.076 local terms energy: -153.966575 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -533.830086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.830086 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.003 local terms energy: -149.275038 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -515.525669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.525669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525669 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.000 local terms energy: -143.609550 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -511.875021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.875021 (E_RNA) where: Base-Base interactions energy: -365.554 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.132 local terms energy: -146.189757 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -509.703137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.703137 (E_RNA) where: Base-Base interactions energy: -366.546 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.048 local terms energy: -143.109213 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -42.944 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -128.986328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.986328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.986328 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -26.205 Base-Backbone interact. energy: -1.257 local terms energy: -77.786979 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -560.463885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463885 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.004 local terms energy: -160.420790 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -569.161200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161200 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.002 local terms energy: -162.815083 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -562.860689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860689 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.412 local terms energy: -157.402343 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.922 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -544.447802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447802 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.138 local terms energy: -151.628633 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -548.142583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.142583 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.163 local terms energy: -157.519751 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.134 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -538.307025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.307025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.307025 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.136 local terms energy: -147.037610 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -543.088154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.088154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088154 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.001 local terms energy: -153.284992 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -512.375960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.375960 (E_RNA) where: Base-Base interactions energy: -376.695 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.006 local terms energy: -135.675295 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -507.893194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893194 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.214 local terms energy: -138.095914 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -44.595 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -128.892659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.892659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.892659 (E_RNA) where: Base-Base interactions energy: -43.046 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.232 local terms energy: -85.614481 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -562.510581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510581 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.002 local terms energy: -158.568311 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.983 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -560.507573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507573 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.239 local terms energy: -153.574041 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -46.069 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -562.129252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129252 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.004 local terms energy: -161.278434 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -550.849563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.849563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.849563 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.111 local terms energy: -154.767163 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -44.159 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -534.495274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495274 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.001 local terms energy: -146.571507 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -43.967 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: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -534.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605787 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.049 local terms energy: -152.037515 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -529.158577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.158577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158577 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.078 local terms energy: -143.683750 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -502.143890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.143890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.143890 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.073 local terms energy: -139.480260 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -41.618 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -489.284576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.284576 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.011 local terms energy: -144.262103 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -127.069712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.069712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.069712 (E_RNA) where: Base-Base interactions energy: -43.757 where: short stacking energy: -38.447 Base-Backbone interact. energy: -0.543 local terms energy: -82.769402 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -564.692260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692260 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -157.090 Base-Backbone interact. energy: 0.380 local terms energy: -159.879014 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.577 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: 229 Temperature: 0.950000 Total energy: -562.347383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347383 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.003 local terms energy: -154.993310 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -566.345065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345065 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -157.375866 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -550.494248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494248 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.000 local terms energy: -154.444986 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -541.827381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.827381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827381 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.001 local terms energy: -154.372993 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -519.177654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.177654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.177654 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.003 local terms energy: -137.339655 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -515.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112383 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -144.216 Base-Backbone interact. energy: 0.551 local terms energy: -136.076899 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -42.906 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -505.001303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.001303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001303 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.001 local terms energy: -126.060539 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -513.473544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.473544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.473544 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.152 local terms energy: -132.678351 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -41.366 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: 229 Temperature: 1.350000 Total energy: -134.907320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.907320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.907320 (E_RNA) where: Base-Base interactions energy: -59.477 where: short stacking energy: -32.603 Base-Backbone interact. energy: 0.052 local terms energy: -75.482479 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -560.584481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584481 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.037 local terms energy: -158.446609 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.313 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -565.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083994 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.588 local terms energy: -158.918251 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -560.046771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046771 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -161.365623 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -554.249828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249828 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.004 local terms energy: -164.942336 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -47.677 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -537.146069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146069 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.141 local terms energy: -148.572258 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.368999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368999 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.663 local terms energy: -146.768902 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -525.316718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.316718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.316718 (E_RNA) where: Base-Base interactions energy: -371.341 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.002 local terms energy: -153.973075 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -44.790 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -518.125690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125690 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.911 local terms energy: -143.488720 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -496.222538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.222538 (E_RNA) where: Base-Base interactions energy: -365.076 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.166 local terms energy: -130.979848 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -145.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.454961 (E_RNA) where: Base-Base interactions energy: -84.654 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.206 local terms energy: -60.595594 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: 2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -569.411537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.411537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411537 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.001 local terms energy: -157.826471 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -558.035822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.035822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035822 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.284 local terms energy: -156.650119 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -46.073 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -552.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667345 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.006 local terms energy: -167.707016 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -544.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736841 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.003 local terms energy: -150.351458 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -545.990109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990109 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.003 local terms energy: -154.258016 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -530.821910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821910 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.001 local terms energy: -150.499859 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -528.745807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.745807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745807 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.000 local terms energy: -142.376964 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -47.711 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -531.837594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.837594 (E_RNA) where: Base-Base interactions energy: -382.309 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.041 local terms energy: -149.487104 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.496 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -504.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427515 (E_RNA) where: Base-Base interactions energy: -364.511 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.003 local terms energy: -139.913885 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -120.196088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.196088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.196088 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -19.404 Base-Backbone interact. energy: -0.721 local terms energy: -77.797594 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: 13.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -565.471624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471624 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.576 local terms energy: -166.775559 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -561.260003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260003 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.007 local terms energy: -157.945453 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -547.054697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054697 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -161.322 Base-Backbone interact. energy: 0.297 local terms energy: -149.039777 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -539.206669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206669 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -148.796 Base-Backbone interact. energy: 0.419 local terms energy: -152.824139 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -546.266764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266764 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.004 local terms energy: -150.670014 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.347 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -526.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926425 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.027 local terms energy: -136.658210 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -527.617612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.617612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.617612 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.002 local terms energy: -143.679011 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -524.244137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244137 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -146.651 Base-Backbone interact. energy: 0.493 local terms energy: -138.533703 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -460.302009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.302009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.302009 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -123.587 Base-Backbone interact. energy: 0.165 local terms energy: -133.863472 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -36.691 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -146.870011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.870011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.870011 (E_RNA) where: Base-Base interactions energy: -74.476 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.456 local terms energy: -71.938036 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: 8.756 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: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -567.479232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479232 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.011 local terms energy: -161.020859 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -575.310814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310814 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.330 local terms energy: -160.238918 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -47.931 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -557.581263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581263 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.136 local terms energy: -153.033830 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.159 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -551.794672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794672 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.002 local terms energy: -154.455348 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -545.109563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109563 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.050 local terms energy: -150.731596 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -528.389449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.389449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.389449 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.575 local terms energy: -152.869281 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -512.626445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626445 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.008 local terms energy: -127.617291 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -499.249637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.249637 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.123 local terms energy: -148.074236 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.007 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -462.296622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.296622 (E_RNA) where: Base-Base interactions energy: -332.050 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.797 local terms energy: -129.450061 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -120.341372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.341372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.341372 (E_RNA) where: Base-Base interactions energy: -33.817 where: short stacking energy: -31.203 Base-Backbone interact. energy: -0.020 local terms energy: -86.504396 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: 3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -564.132654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.132654 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.515 local terms energy: -160.619560 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -563.511718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.511718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511718 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.085 local terms energy: -153.639217 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -553.534665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534665 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.288 local terms energy: -146.060135 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -540.742888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742888 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.301 local terms energy: -141.127256 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -537.697722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697722 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.002 local terms energy: -150.737805 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -45.606 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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -524.401444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401444 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.099 local terms energy: -142.177680 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -515.467509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467509 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.066 local terms energy: -140.127081 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -43.968 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -529.486836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486836 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.124 local terms energy: -156.104362 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -462.884241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.884241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884241 (E_RNA) where: Base-Base interactions energy: -329.393 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.416 local terms energy: -133.074985 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -39.382 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -118.090204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.090204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.090204 (E_RNA) where: Base-Base interactions energy: -59.868 where: short stacking energy: -37.867 Base-Backbone interact. energy: -0.331 local terms energy: -57.891563 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: 6.529 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -574.744237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744237 (E_RNA) where: Base-Base interactions energy: -407.747 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.003 local terms energy: -166.993684 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -566.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.712822 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.536276 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -559.043580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.043580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043580 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.001 local terms energy: -153.174167 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -547.148735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.148735 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.398 local terms energy: -155.319163 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -543.036921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036921 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.097 local terms energy: -158.560408 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -44.466 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -529.801406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801406 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.005 local terms energy: -143.387007 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -526.935094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.935094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.935094 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.005 local terms energy: -142.731013 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -518.577125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.577125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577125 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.002 local terms energy: -137.754973 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.644 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -451.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.931081 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -133.670 Base-Backbone interact. energy: 0.364 local terms energy: -116.765920 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -37.457 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -126.577291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.577291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.577291 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -40.051 Base-Backbone interact. energy: 0.522 local terms energy: -83.248840 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -565.119346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.119346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119346 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.787 local terms energy: -158.822485 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -562.403273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.403273 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.006 local terms energy: -157.532461 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -557.566436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.566436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566436 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.000 local terms energy: -160.639191 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -543.697596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697596 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.004 local terms energy: -155.539904 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -552.900431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900431 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.188 local terms energy: -165.395392 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -531.619719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619719 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.018 local terms energy: -146.132979 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.073947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.073947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073947 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.092 local terms energy: -141.825597 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -527.155610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155610 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.151 local terms energy: -152.022847 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -439.944960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.944960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.944960 (E_RNA) where: Base-Base interactions energy: -323.250 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.151 local terms energy: -116.543974 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -33.387 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -124.433335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.433335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.433335 (E_RNA) where: Base-Base interactions energy: -43.391 where: short stacking energy: -32.249 Base-Backbone interact. energy: -1.375 local terms energy: -79.667518 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -567.289327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289327 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.007 local terms energy: -161.116144 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -567.834347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.834347 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.001 local terms energy: -162.118444 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -559.088375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.088375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088375 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -156.152 Base-Backbone interact. energy: 0.274 local terms energy: -161.886400 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -532.553305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.553305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553305 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.035 local terms energy: -146.993578 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -538.328063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328063 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.002 local terms energy: -144.027151 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -45.987 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -526.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.982097 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.406 local terms energy: -153.862611 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -510.953230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.953230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953230 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.179 local terms energy: -145.675410 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -517.550098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550098 (E_RNA) where: Base-Base interactions energy: -375.787 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.021 local terms energy: -141.742780 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -43.880 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -458.414418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.414418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414418 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -132.739 Base-Backbone interact. energy: 0.276 local terms energy: -128.380041 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -120.172103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.172103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.172103 (E_RNA) where: Base-Base interactions energy: -37.357 where: short stacking energy: -26.398 Base-Backbone interact. energy: -0.355 local terms energy: -82.460773 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -572.725646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725646 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.002 local terms energy: -170.828813 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -559.455422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455422 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.000 local terms energy: -161.966430 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -558.652009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652009 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.053 local terms energy: -160.097515 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -545.412609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412609 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.094 local terms energy: -156.071896 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -532.519411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.519411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519411 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.003 local terms energy: -143.201588 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -530.553724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.553724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.553724 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.002 local terms energy: -146.976925 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -504.210448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.210448 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.074 local terms energy: -141.032439 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -506.179779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.179779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.179779 (E_RNA) where: Base-Base interactions energy: -356.383 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.131 local terms energy: -149.665404 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -38.572 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -454.979420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.979420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.979420 (E_RNA) where: Base-Base interactions energy: -330.189 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.179 local terms energy: -124.611658 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -133.241903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.241903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.241903 (E_RNA) where: Base-Base interactions energy: -67.170 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.446 local terms energy: -65.625278 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: 3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -567.468712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468712 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.003 local terms energy: -163.465687 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -566.018456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018456 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.004 local terms energy: -161.871993 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -552.478928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478928 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -151.906 Base-Backbone interact. energy: 1.414 local terms energy: -160.703179 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -546.579670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579670 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.006 local terms energy: -154.360117 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -531.618395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618395 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.117 local terms energy: -159.128808 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -536.311294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.311294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311294 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.002 local terms energy: -148.624915 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -521.922257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.922257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.922257 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -144.166 Base-Backbone interact. energy: 0.382 local terms energy: -155.994877 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -516.001555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.001555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.001555 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.275 local terms energy: -145.423117 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -449.000461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.000461 (E_RNA) where: Base-Base interactions energy: -326.880 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.111 local terms energy: -122.067602 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -118.994154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.994154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.994154 (E_RNA) where: Base-Base interactions energy: -41.255 where: short stacking energy: -39.898 Base-Backbone interact. energy: 0.442 local terms energy: -78.180940 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: 1.605 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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -570.856956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856956 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.018 local terms energy: -164.462546 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -567.591077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591077 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.029 local terms energy: -164.663428 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -552.011508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011508 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -154.026 Base-Backbone interact. energy: 0.443 local terms energy: -159.764302 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -546.327887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327887 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.125 local terms energy: -152.345946 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -522.561068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.561068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561068 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.003 local terms energy: -144.144835 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -522.433818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.433818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433818 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.005 local terms energy: -144.228686 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -528.223876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223876 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.127 local terms energy: -145.107723 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -520.810794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.810794 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.001 local terms energy: -151.369315 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.962 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -447.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.966863 (E_RNA) where: Base-Base interactions energy: -318.868 where: short stacking energy: -119.819 Base-Backbone interact. energy: 1.360 local terms energy: -130.458425 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -127.261497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.261497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.261497 (E_RNA) where: Base-Base interactions energy: -48.312 where: short stacking energy: -24.161 Base-Backbone interact. energy: 0.824 local terms energy: -79.774133 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: 4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -568.583380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583380 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.067131 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -45.931 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -563.000146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.000146 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.156 local terms energy: -162.737399 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.427845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427845 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.157 local terms energy: -153.158742 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -552.955556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955556 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.164 local terms energy: -150.329678 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -533.084914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084914 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.003 local terms energy: -149.578285 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -521.037796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.037796 (E_RNA) where: Base-Base interactions energy: -381.993 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.171 local terms energy: -138.873729 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -506.236971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236971 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.240 local terms energy: -137.920089 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -41.970 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -466.040575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.040575 (E_RNA) where: Base-Base interactions energy: -329.616 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.088 local terms energy: -136.336269 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -37.293 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -465.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192027 (E_RNA) where: Base-Base interactions energy: -346.924 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.097 local terms energy: -118.171589 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -38.272 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -137.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.768930 (E_RNA) where: Base-Base interactions energy: -48.314 where: short stacking energy: -32.530 Base-Backbone interact. energy: -0.624 local terms energy: -89.934922 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -563.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077130 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.240 local terms energy: -157.350455 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -564.384181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384181 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.140 local terms energy: -165.777285 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -552.485152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485152 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.010 local terms energy: -160.039028 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -549.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375277 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.002 local terms energy: -159.044155 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.905 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -536.742313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742313 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.002 local terms energy: -142.115276 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -519.451925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451925 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.635 local terms energy: -140.164185 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -526.336580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336580 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.002 local terms energy: -151.956976 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -45.341 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -480.048708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.048708 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -131.214 Base-Backbone interact. energy: 0.824 local terms energy: -150.385291 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -463.551037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.551037 (E_RNA) where: Base-Base interactions energy: -331.323 where: short stacking energy: -126.548 Base-Backbone interact. energy: 0.026 local terms energy: -132.254231 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -128.224275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.224275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.224275 (E_RNA) where: Base-Base interactions energy: -39.797 where: short stacking energy: -38.399 Base-Backbone interact. energy: 0.988 local terms energy: -89.415333 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -12.102 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -568.136758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136758 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.002 local terms energy: -164.889481 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -556.148634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.148634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148634 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.001 local terms energy: -158.420628 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.746 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: 243 Temperature: 1.000000 Total energy: -559.683358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683358 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.243 local terms energy: -159.966797 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -548.277503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277503 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.002 local terms energy: -157.601265 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -46.520 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -537.129790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.129790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129790 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.010 local terms energy: -154.505071 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -527.883127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883127 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.002 local terms energy: -141.224577 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -523.232261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232261 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -149.783 Base-Backbone interact. energy: 0.187 local terms energy: -134.310282 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -45.069 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -459.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.965619 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.006 local terms energy: -139.161134 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.669 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -467.554557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.554557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.554557 (E_RNA) where: Base-Base interactions energy: -334.902 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.098 local terms energy: -132.554293 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.159 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -137.191344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.191344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191344 (E_RNA) where: Base-Base interactions energy: -43.023 where: short stacking energy: -37.134 Base-Backbone interact. energy: -1.131 local terms energy: -93.038094 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -571.774837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.774837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774837 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.583 local terms energy: -162.879256 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -571.048612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048612 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.427 local terms energy: -162.536494 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -547.520658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.520658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520658 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.461 local terms energy: -152.995028 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -542.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950490 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.002 local terms energy: -141.526399 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -10.248 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -536.336357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.336357 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.002 local terms energy: -143.151964 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -46.080 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -519.711509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.711509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.711509 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.001 local terms energy: -133.388839 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -527.051546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051546 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.158 local terms energy: -139.320427 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -497.115363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115363 (E_RNA) where: Base-Base interactions energy: -358.878 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.363 local terms energy: -137.930137 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -469.199907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.199907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.199907 (E_RNA) where: Base-Base interactions energy: -327.737 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.219 local terms energy: -141.243351 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -126.141126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.141126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.141126 (E_RNA) where: Base-Base interactions energy: -53.006 where: short stacking energy: -46.139 Base-Backbone interact. energy: -0.740 local terms energy: -72.395228 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -585.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916136 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.003 local terms energy: -170.741228 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.458 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -563.844770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844770 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.439 local terms energy: -158.135520 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -549.439325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439325 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.002 local terms energy: -154.718890 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -549.238566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.238566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238566 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.003 local terms energy: -151.315991 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.678 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -543.548386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548386 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.284 local terms energy: -157.320435 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -531.414823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414823 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.280 local terms energy: -150.463112 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -488.963391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.963391 (E_RNA) where: Base-Base interactions energy: -355.754 where: short stacking energy: -132.493 Base-Backbone interact. energy: 0.160 local terms energy: -133.368948 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -475.709464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.709464 (E_RNA) where: Base-Base interactions energy: -351.910 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.007 local terms energy: -123.807488 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -485.267166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.267166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.267166 (E_RNA) where: Base-Base interactions energy: -344.529 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.171 local terms energy: -140.567310 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -43.577 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -113.356291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.356291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.356291 (E_RNA) where: Base-Base interactions energy: -38.424 where: short stacking energy: -39.224 Base-Backbone interact. energy: -0.412 local terms energy: -74.521024 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: 9.369 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -577.979275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979275 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.173 local terms energy: -161.733659 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -554.583284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583284 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.296 local terms energy: -152.034437 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -48.283 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: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -564.159949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159949 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.164 local terms energy: -158.810135 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -547.499538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.499538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.499538 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.001 local terms energy: -152.822275 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -540.569020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.569020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.569020 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.263 local terms energy: -151.322970 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -532.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807427 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -141.773224 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -46.568 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -502.159025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.159025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159025 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.116 local terms energy: -138.894296 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -41.195 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -504.825141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.825141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.825141 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.014 local terms energy: -137.680266 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -497.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.091410 (E_RNA) where: Base-Base interactions energy: -359.426 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.009 local terms energy: -137.845197 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -137.830965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.830965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.830965 (E_RNA) where: Base-Base interactions energy: -50.941 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.417 local terms energy: -86.473294 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -579.814054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814054 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.020 local terms energy: -172.514459 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -563.254757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.254757 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.016 local terms energy: -156.016942 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -549.554177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554177 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.004 local terms energy: -156.571927 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -45.981 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -546.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836445 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.004 local terms energy: -145.483164 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -47.471 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: 247 Temperature: 1.100000 Total energy: -541.764441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.764441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764441 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.002 local terms energy: -149.739320 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -522.645240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.645240 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.296 local terms energy: -140.456542 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.190 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -498.961230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.961230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.961230 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.052 local terms energy: -134.186348 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -38.887 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -516.925910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925910 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.012 local terms energy: -137.976546 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -511.798248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798248 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.170 local terms energy: -134.417275 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -120.423707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.423707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.423707 (E_RNA) where: Base-Base interactions energy: -28.290 where: short stacking energy: -26.974 Base-Backbone interact. energy: 0.647 local terms energy: -92.780787 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: 7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -577.549120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549120 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.004 local terms energy: -170.076081 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -549.919504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919504 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.995 local terms energy: -152.111015 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -568.628091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628091 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.165 local terms energy: -158.755156 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.391 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -554.985340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985340 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.131 local terms energy: -151.814840 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -534.235993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.235993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235993 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.443 local terms energy: -148.650176 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.443 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: 248 Temperature: 1.150000 Total energy: -532.191264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.191264 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.010 local terms energy: -142.731487 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -522.031375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.031375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.031375 (E_RNA) where: Base-Base interactions energy: -378.007 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.001 local terms energy: -144.022683 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -44.469 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: 248 Temperature: 1.250000 Total energy: -500.434077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.434077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.434077 (E_RNA) where: Base-Base interactions energy: -367.395 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.092 local terms energy: -132.946889 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -41.644 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -499.560822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.560822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.560822 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.743 local terms energy: -139.701942 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.762535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762535 (E_RNA) where: Base-Base interactions energy: -62.670 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.555 local terms energy: -65.537299 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -573.396602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396602 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.000 local terms energy: -161.810919 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -559.768180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.768180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768180 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.845 local terms energy: -161.668754 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -550.368775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368775 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.004 local terms energy: -154.791644 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -547.759811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759811 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.008 local terms energy: -147.504410 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -531.318713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318713 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.069 local terms energy: -148.203548 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -548.911310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911310 (E_RNA) where: Base-Base interactions energy: -385.909 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.630 local terms energy: -162.372222 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -509.237858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237858 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.002 local terms energy: -134.889563 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -504.953861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953861 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.009 local terms energy: -130.406457 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -482.721277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.721277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.721277 (E_RNA) where: Base-Base interactions energy: -348.470 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.002 local terms energy: -134.249752 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -126.650778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.650778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.650778 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.207 local terms energy: -78.430382 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -581.441521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441521 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.641 local terms energy: -163.680097 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -562.965793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965793 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.154 local terms energy: -165.247341 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -47.589 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -567.577461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577461 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.001 local terms energy: -161.026208 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.268 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -545.875884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875884 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.081 local terms energy: -151.183411 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -541.661136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661136 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.161 local terms energy: -155.321354 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -529.046748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046748 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.187 local terms energy: -143.033065 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -503.299234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299234 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -135.911 Base-Backbone interact. energy: 0.324 local terms energy: -136.989489 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -507.808860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.808860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808860 (E_RNA) where: Base-Base interactions energy: -371.741 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.336 local terms energy: -136.262310 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -512.444737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444737 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.478 local terms energy: -141.238685 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -117.966983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.966983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.966983 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -43.332 Base-Backbone interact. energy: 0.741 local terms energy: -75.891542 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -567.811585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811585 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.129 local terms energy: -161.120301 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -576.643909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643909 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.165 local terms energy: -166.566433 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -563.104151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104151 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.002 local terms energy: -151.571972 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -552.344650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344650 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.005 local terms energy: -154.215295 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -543.156113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156113 (E_RNA) where: Base-Base interactions energy: -389.685 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.038 local terms energy: -153.433439 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -509.098071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.098071 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.002 local terms energy: -126.038924 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -524.150781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.150781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150781 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.290 local terms energy: -140.549424 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -533.386833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386833 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.036 local terms energy: -142.752630 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -508.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708430 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.290 local terms energy: -137.266394 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -42.770 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -121.093550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.093550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.093550 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.131 local terms energy: -80.674956 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: 10.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -571.433559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433559 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.002 local terms energy: -162.958782 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -555.378342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.378342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378342 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.001 local terms energy: -157.378693 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -551.222459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222459 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.011 local terms energy: -146.233071 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -560.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759898 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.003 local terms energy: -155.632448 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -548.906713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906713 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.306 local terms energy: -161.982748 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -526.001971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001971 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.043 local terms energy: -145.118324 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -535.899978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.899978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899978 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.002 local terms energy: -158.497936 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -511.470157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470157 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.073 local terms energy: -136.438710 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -496.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.039145 (E_RNA) where: Base-Base interactions energy: -367.365 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.017 local terms energy: -128.656790 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -131.722442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.722442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.722442 (E_RNA) where: Base-Base interactions energy: -42.025 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.548 local terms energy: -89.818830 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -576.008032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008032 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -160.529043 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -554.972008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972008 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.097 local terms energy: -150.931196 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -553.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540632 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.008 local terms energy: -155.065233 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -549.335395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335395 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.004 local terms energy: -150.097093 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -542.346606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.346606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346606 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.076 local terms energy: -152.295693 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.708 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -529.328525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.328525 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -149.821 Base-Backbone interact. energy: 0.547 local terms energy: -145.691747 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -45.674 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -508.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787418 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.020 local terms energy: -137.538002 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -509.217478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.217478 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.001 local terms energy: -145.304616 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -500.588623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.588623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.588623 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.002 local terms energy: -142.048339 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -126.998885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.998885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.998885 (E_RNA) where: Base-Base interactions energy: -40.721 where: short stacking energy: -30.978 Base-Backbone interact. energy: -1.088 local terms energy: -85.696260 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -581.328683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328683 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.379 local terms energy: -167.275343 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -548.051710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051710 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.018 local terms energy: -165.109951 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -45.987 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -552.293454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293454 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.001 local terms energy: -150.728182 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -547.677834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677834 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.413 local terms energy: -156.165108 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -538.536796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536796 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.002 local terms energy: -147.405679 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -538.661221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661221 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.152 local terms energy: -142.876414 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -44.291 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -503.544047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544047 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.794 local terms energy: -137.082408 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -41.828 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -511.067879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067879 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.322 local terms energy: -139.076011 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -506.671931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.671931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671931 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.143 local terms energy: -137.431516 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -138.493774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.493774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.493774 (E_RNA) where: Base-Base interactions energy: -37.621 where: short stacking energy: -37.621 Base-Backbone interact. energy: 0.735 local terms energy: -102.087149 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -577.334879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334879 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.004 local terms energy: -164.390037 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.983 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -555.576436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576436 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.023 local terms energy: -157.272805 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -555.382883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382883 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.003 local terms energy: -158.667878 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -546.420867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420867 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.270 local terms energy: -154.744083 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -536.871661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871661 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.045 local terms energy: -156.034391 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -548.023397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023397 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.197 local terms energy: -150.192086 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -540.075400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.075400 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.241 local terms energy: -151.232237 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.770 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -489.143795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.143795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143795 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.010 local terms energy: -128.857356 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -470.329895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.329895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329895 (E_RNA) where: Base-Base interactions energy: -341.655 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.102 local terms energy: -128.573095 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -130.475174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.475174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.475174 (E_RNA) where: Base-Base interactions energy: -52.366 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.362 local terms energy: -77.747578 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -1.356 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -565.399297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399297 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.002 local terms energy: -159.487556 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -566.412534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412534 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -164.081681 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -52.531 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -550.859197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859197 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.172 local terms energy: -157.379113 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -561.555796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555796 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.042 local terms energy: -153.744500 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -537.682192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682192 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.000 local terms energy: -149.839052 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -534.559578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559578 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.980999 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -518.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.747761 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.412 local terms energy: -147.552150 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -514.661298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661298 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.047 local terms energy: -131.960770 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -491.617577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.617577 (E_RNA) where: Base-Base interactions energy: -356.946 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.062 local terms energy: -134.609369 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -139.420967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.420967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.420967 (E_RNA) where: Base-Base interactions energy: -46.147 where: short stacking energy: -32.343 Base-Backbone interact. energy: 0.545 local terms energy: -93.819081 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -576.466946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466946 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.001 local terms energy: -160.842462 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -556.651304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651304 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -157.321 Base-Backbone interact. energy: 0.012 local terms energy: -155.036301 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -567.838326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838326 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.002 local terms energy: -165.655350 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.501 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: 257 Temperature: 1.050000 Total energy: -545.899554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899554 (E_RNA) where: Base-Base interactions energy: -387.389 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.509201 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -523.266979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.266979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.266979 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.174 local terms energy: -146.865118 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -531.544310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.544310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544310 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.252 local terms energy: -146.535221 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -518.669717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669717 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.315 local terms energy: -137.528214 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -511.892596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.892596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892596 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.116 local terms energy: -146.473604 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -503.066298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.066298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.066298 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.004 local terms energy: -143.885793 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -152.882627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.882627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.882627 (E_RNA) where: Base-Base interactions energy: -70.494 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.301 local terms energy: -82.086835 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -3.441 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -570.101392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101392 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.003 local terms energy: -164.366534 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.277 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -565.379973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.379973 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.570 local terms energy: -163.035193 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -567.470491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.470491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470491 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.013 local terms energy: -164.519737 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -547.326516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326516 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.017 local terms energy: -147.233364 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -534.502386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502386 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.087 local terms energy: -147.286573 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -533.174552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.174552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.174552 (E_RNA) where: Base-Base interactions energy: -376.595 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.074 local terms energy: -156.505213 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -525.732225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.732225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.732225 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.045 local terms energy: -145.068314 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -45.900 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: 258 Temperature: 1.250000 Total energy: -505.913793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.913793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913793 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.169 local terms energy: -134.690723 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -495.090273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.090273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090273 (E_RNA) where: Base-Base interactions energy: -367.426 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.004 local terms energy: -127.660983 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -133.615210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.615210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.615210 (E_RNA) where: Base-Base interactions energy: -59.231 where: short stacking energy: -40.187 Base-Backbone interact. energy: 0.280 local terms energy: -74.664654 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -572.839736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839736 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.086 local terms energy: -161.743923 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -567.083840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.083840 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -165.295054 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -569.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743284 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.006 local terms energy: -159.028204 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.801 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: 259 Temperature: 1.050000 Total energy: -546.793829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.793829 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.020 local terms energy: -152.936782 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -537.634100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.634100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634100 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.019 local terms energy: -149.448626 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -524.880391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.880391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880391 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.007 local terms energy: -142.492373 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -40.407 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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -500.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797477 (E_RNA) where: Base-Base interactions energy: -365.246 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.015 local terms energy: -135.535911 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -500.759031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.759031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.759031 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.307 local terms energy: -133.048151 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -44.977 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: 259 Temperature: 1.300000 Total energy: -500.746317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.746317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746317 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.069 local terms energy: -130.582843 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -40.021 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -142.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.731616 (E_RNA) where: Base-Base interactions energy: -45.834 where: short stacking energy: -36.063 Base-Backbone interact. energy: 1.694 local terms energy: -99.452487 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -571.532959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532959 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.002 local terms energy: -159.841827 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -562.382866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382866 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.003 local terms energy: -158.109260 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -563.873982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873982 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.243 local terms energy: -155.993948 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -550.517883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517883 (E_RNA) where: Base-Base interactions energy: -389.429 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.243 local terms energy: -163.860316 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -541.358328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358328 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.661 local terms energy: -151.431273 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -45.259 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -520.430702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430702 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.022 local terms energy: -135.699000 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -523.892829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.892829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.892829 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.004 local terms energy: -145.214238 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.520 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -466.811893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811893 (E_RNA) where: Base-Base interactions energy: -325.667 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.010 local terms energy: -141.134347 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -509.659719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.659719 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.062 local terms energy: -134.862815 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -124.422791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.422791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.422791 (E_RNA) where: Base-Base interactions energy: -45.714 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.594 local terms energy: -78.115308 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: 4.106 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -582.893928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893928 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.437 local terms energy: -170.444420 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -557.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150345 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -155.930 Base-Backbone interact. energy: 0.083 local terms energy: -161.223941 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -563.674275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674275 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.756 local terms energy: -160.232692 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -551.758199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.758199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.758199 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.591 local terms energy: -152.053325 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -538.850157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.850157 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.002 local terms energy: -152.500136 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -524.379514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379514 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.001 local terms energy: -139.829442 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -514.593554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593554 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.002 local terms energy: -147.240610 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -511.617582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617582 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.050 local terms energy: -142.440346 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -46.570 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -478.613075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613075 (E_RNA) where: Base-Base interactions energy: -347.008 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.004 local terms energy: -132.012404 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -127.012878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.012878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.012878 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -14.867 Base-Backbone interact. energy: -0.175 local terms energy: -94.419738 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: 3.008 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -569.215513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215513 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.028 local terms energy: -167.286614 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -566.366676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366676 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.211 local terms energy: -163.342182 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -564.114445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114445 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.001 local terms energy: -157.073068 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -544.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.934003 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.223 local terms energy: -152.237196 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -532.354040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.354040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354040 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.009 local terms energy: -142.722416 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -45.168 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -528.860072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.860072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.860072 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.006 local terms energy: -152.179626 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -43.443 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -508.553388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.553388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553388 (E_RNA) where: Base-Base interactions energy: -380.303 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.041 local terms energy: -128.209583 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -520.790540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.790540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.790540 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.126 local terms energy: -141.765464 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -476.116399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.116399 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.313 local terms energy: -137.057252 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -117.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.446472 (E_RNA) where: Base-Base interactions energy: -30.570 where: short stacking energy: -22.332 Base-Backbone interact. energy: -0.398 local terms energy: -86.477850 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -570.481402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481402 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.636 local terms energy: -166.357941 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -563.598825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598825 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.016 local terms energy: -166.574559 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -549.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600482 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.021 local terms energy: -153.390585 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -542.267300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267300 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.179 local terms energy: -152.311548 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.609 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -535.929509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.929509 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.028 local terms energy: -147.823134 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -534.897793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897793 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.017 local terms energy: -149.264358 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -508.169821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.169821 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.126 local terms energy: -140.488232 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -477.403847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.403847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403847 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.293 local terms energy: -127.896277 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -507.544410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.544410 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.002 local terms energy: -133.240025 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -143.403646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.403646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.403646 (E_RNA) where: Base-Base interactions energy: -41.396 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.495 local terms energy: -102.950484 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -571.001801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001801 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.047 local terms energy: -157.244689 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -46.265 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -566.277894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277894 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.122 local terms energy: -160.415293 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -544.742854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.742854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.742854 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.066 local terms energy: -153.456424 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.583 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: -550.877194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877194 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.002 local terms energy: -162.093225 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -542.747819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747819 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.004 local terms energy: -144.563723 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -547.425456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.425456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425456 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.005 local terms energy: -157.435068 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -493.656004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.656004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.656004 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -138.179 Base-Backbone interact. energy: 0.897 local terms energy: -132.055488 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -452.692691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.692691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.692691 (E_RNA) where: Base-Base interactions energy: -325.393 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.769 local terms energy: -126.530842 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -528.053699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.053699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053699 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.010 local terms energy: -142.666075 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -134.763634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.763634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.763634 (E_RNA) where: Base-Base interactions energy: -51.111 where: short stacking energy: -46.209 Base-Backbone interact. energy: 0.123 local terms energy: -84.224036 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -572.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295823 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -163.699 Base-Backbone interact. energy: 1.792 local terms energy: -163.531095 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -563.635660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635660 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.005 local terms energy: -156.020012 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -559.322485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322485 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.002 local terms energy: -160.648168 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -550.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206327 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.000 local terms energy: -152.616736 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -537.758867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.758867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758867 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.295 local terms energy: -150.116142 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -511.094096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.094096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.094096 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.215 local terms energy: -136.747779 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -523.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218944 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.430 local terms energy: -151.377447 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.566 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -474.927648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.927648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927648 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -132.211 Base-Backbone interact. energy: 0.595 local terms energy: -129.441625 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -38.094 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -456.956781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.956781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.956781 (E_RNA) where: Base-Base interactions energy: -326.203 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.092 local terms energy: -130.661264 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -37.247 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -132.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.772395 (E_RNA) where: Base-Base interactions energy: -46.259 where: short stacking energy: -40.622 Base-Backbone interact. energy: -1.574 local terms energy: -84.939881 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -567.586018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586018 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.005 local terms energy: -161.059544 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.946 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -558.685301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685301 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.024 local terms energy: -155.751615 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -554.433502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433502 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.002 local terms energy: -150.648228 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -49.940 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: 266 Temperature: 1.050000 Total energy: -532.915505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.915505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915505 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.016 local terms energy: -152.841252 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -527.863847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863847 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.338 local terms energy: -146.426551 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -520.823409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823409 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.251 local terms energy: -154.111293 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -509.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.209571 (E_RNA) where: Base-Base interactions energy: -366.723 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.087 local terms energy: -142.399160 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.688 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -514.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901509 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -142.989 Base-Backbone interact. energy: 0.411 local terms energy: -137.791724 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.479 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -487.833682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.833682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.833682 (E_RNA) where: Base-Base interactions energy: -360.291 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.008 local terms energy: -127.534961 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -190.798842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.798842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.798842 (E_RNA) where: Base-Base interactions energy: -111.404 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.456 local terms energy: -78.939409 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -571.915368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915368 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.064 local terms energy: -159.468012 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -560.205756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.205756 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.013 local terms energy: -157.307687 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -548.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527870 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.011 local terms energy: -148.281485 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -551.369822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369822 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.225 local terms energy: -149.302542 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -527.641868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641868 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.504 local terms energy: -150.079943 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -532.836998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.836998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.836998 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.001 local terms energy: -148.058135 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -517.092185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.092185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092185 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.759 local terms energy: -135.270175 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -504.892714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.892714 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.030 local terms energy: -131.729466 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -504.165824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165824 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.166 local terms energy: -141.816578 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -204.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.584154 (E_RNA) where: Base-Base interactions energy: -117.828 where: short stacking energy: -55.185 Base-Backbone interact. energy: 2.403 local terms energy: -89.159593 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.050 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -579.314410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314410 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.002 local terms energy: -158.106690 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -556.702912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702912 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.122 local terms energy: -160.121689 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -554.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229450 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.002 local terms energy: -150.746491 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -551.238524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238524 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.490 local terms energy: -153.396503 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -544.567508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.567508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.567508 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.044 local terms energy: -160.179348 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -531.112667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.112667 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.212 local terms energy: -149.294179 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.181617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.181617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181617 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.064 local terms energy: -127.721946 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -503.723487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.723487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723487 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.026 local terms energy: -128.562000 where: bonds (distance) C4'-P energy: -9.227 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -495.828660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.828660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.828660 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.165 local terms energy: -134.702534 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -174.643007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.643007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.643007 (E_RNA) where: Base-Base interactions energy: -77.868 where: short stacking energy: -45.930 Base-Backbone interact. energy: -1.007 local terms energy: -95.768513 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -572.534459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534459 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.379 local terms energy: -158.834138 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.913 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -562.212304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212304 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.299 local terms energy: -151.621788 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.857 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -553.943479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943479 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.091 local terms energy: -152.498518 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.083 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: 269 Temperature: 1.050000 Total energy: -553.806683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806683 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.021 local terms energy: -158.227740 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.110 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -539.263489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.263489 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.004 local terms energy: -147.381340 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.081 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -528.774007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774007 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.578 local terms energy: -152.100106 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.949 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -484.516120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.516120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.516120 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.021 local terms energy: -140.688725 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -479.094384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.094384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.094384 (E_RNA) where: Base-Base interactions energy: -348.032 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.007 local terms energy: -131.499544 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -465.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.116009 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.101 local terms energy: -118.260592 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -179.904028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.904028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.904028 (E_RNA) where: Base-Base interactions energy: -91.509 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.452 local terms energy: -87.942873 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -570.732260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732260 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.009 local terms energy: -159.029822 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -564.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437025 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.005 local terms energy: -160.347504 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -562.928904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928904 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.004 local terms energy: -166.350491 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -545.606637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606637 (E_RNA) where: Base-Base interactions energy: -391.196 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.001 local terms energy: -154.409950 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -545.641012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.641012 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -152.465 Base-Backbone interact. energy: 0.815 local terms energy: -155.790716 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -533.659466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.659466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659466 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.566 local terms energy: -144.208797 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -505.614991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614991 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.132 local terms energy: -125.243042 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -38.650 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -513.229776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.229776 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.236 local terms energy: -136.198883 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -473.597091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.597091 (E_RNA) where: Base-Base interactions energy: -334.230 where: short stacking energy: -128.054 Base-Backbone interact. energy: -1.194 local terms energy: -140.797632 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.678 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -169.914309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.914309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.914309 (E_RNA) where: Base-Base interactions energy: -85.668 where: short stacking energy: -43.243 Base-Backbone interact. energy: -1.467 local terms energy: -82.779545 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: 6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -574.953493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953493 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.001 local terms energy: -169.917099 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -568.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248104 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.055 local terms energy: -166.005865 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -564.161608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161608 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.726 local terms energy: -169.551997 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -538.980622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980622 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.047 local terms energy: -163.965474 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -548.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381149 (E_RNA) where: Base-Base interactions energy: -387.867 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.580 local terms energy: -159.934319 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.947753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.947753 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.016 local terms energy: -150.180310 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -504.360143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.360143 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.618 local terms energy: -135.638613 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -42.867 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -519.477398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.477398 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.386 local terms energy: -141.499576 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -507.509813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.509813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509813 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -145.124 Base-Backbone interact. energy: 0.520 local terms energy: -132.873829 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.082 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -130.864176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.864176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.864176 (E_RNA) where: Base-Base interactions energy: -53.319 where: short stacking energy: -36.809 Base-Backbone interact. energy: 2.498 local terms energy: -80.507707 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: 5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -572.023583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023583 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.413 local terms energy: -160.705697 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.722 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -567.181361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181361 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.011 local terms energy: -157.919041 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -547.290732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290732 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.665 local terms energy: -148.913778 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -560.999193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999193 (E_RNA) where: Base-Base interactions energy: -403.459 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.041 local terms energy: -157.498854 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -536.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423388 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.001 local terms energy: -148.807272 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -525.968865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968865 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.103 local terms energy: -146.611392 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -504.442794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.442794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.442794 (E_RNA) where: Base-Base interactions energy: -363.234 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.006 local terms energy: -141.467860 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -497.212879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.212879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.212879 (E_RNA) where: Base-Base interactions energy: -350.867 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.024 local terms energy: -147.093585 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -483.479530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.479530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.479530 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.119 local terms energy: -118.691992 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -136.530801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.530801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.530801 (E_RNA) where: Base-Base interactions energy: -47.808 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.362 local terms energy: -88.360254 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -569.531622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531622 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.003 local terms energy: -157.775109 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -555.749831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749831 (E_RNA) where: Base-Base interactions energy: -398.459 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.243 local terms energy: -157.047047 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -559.460093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460093 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.002 local terms energy: -157.086811 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -539.100184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100184 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.006 local terms energy: -150.095096 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -548.641896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641896 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.002 local terms energy: -153.939498 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -524.408423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408423 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.001 local terms energy: -139.352789 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -531.036523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.036523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.036523 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.001 local terms energy: -142.535252 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -507.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.478020 (E_RNA) where: Base-Base interactions energy: -362.380 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.351 local terms energy: -146.729806 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -505.221610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221610 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.002 local terms energy: -133.358797 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -144.024826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.024826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.024826 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -38.089 Base-Backbone interact. energy: 1.576 local terms energy: -78.759603 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: 3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -575.635466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635466 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.004 local terms energy: -164.025237 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -556.123827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123827 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.024 local terms energy: -151.441686 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -555.646006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646006 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.069 local terms energy: -157.974404 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.967 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -553.264237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264237 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.008 local terms energy: -154.313000 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -540.887956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.887956 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -148.447 Base-Backbone interact. energy: 0.790 local terms energy: -159.193218 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.804 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -527.486447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.486447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.486447 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.678 local terms energy: -147.487429 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -519.535760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535760 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.186 local terms energy: -148.954148 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -514.161048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161048 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.003 local terms energy: -141.083810 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -486.074925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.074925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074925 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.491 local terms energy: -138.693765 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -153.446869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.446869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.446869 (E_RNA) where: Base-Base interactions energy: -78.626 where: short stacking energy: -57.856 Base-Backbone interact. energy: 0.244 local terms energy: -78.174544 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -573.373410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373410 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.000 local terms energy: -163.321813 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -564.774950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774950 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.001 local terms energy: -158.017991 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -554.045658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.045658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045658 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.003 local terms energy: -162.947782 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -42.352 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -551.605232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605232 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.002 local terms energy: -161.026919 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -534.530255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.530255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.530255 (E_RNA) where: Base-Base interactions energy: -377.558 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.001 local terms energy: -156.971386 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -522.315077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315077 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.690 local terms energy: -143.228718 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -527.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399957 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.306 local terms energy: -146.348089 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -506.772536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.772536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772536 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.258 local terms energy: -141.391074 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -498.682426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.682426 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -141.772 Base-Backbone interact. energy: 0.959 local terms energy: -124.273654 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -131.282164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.282164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.282164 (E_RNA) where: Base-Base interactions energy: -49.620 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.147 local terms energy: -81.514972 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -573.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806364 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.360 local terms energy: -164.335068 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -570.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009031 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.002 local terms energy: -162.215049 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -552.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728599 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.001 local terms energy: -162.634742 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -558.458922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458922 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.003 local terms energy: -160.366132 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -537.485318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485318 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -153.037 Base-Backbone interact. energy: 0.055 local terms energy: -146.492184 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -528.583778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.583778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.583778 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.243 local terms energy: -147.937605 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -531.596656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596656 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.238 local terms energy: -155.464902 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -515.656199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.656199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.656199 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -147.351 Base-Backbone interact. energy: 1.248 local terms energy: -137.422107 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -486.437584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.437584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437584 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.051 local terms energy: -128.535847 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -148.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.251641 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.189 local terms energy: -85.235873 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -0.342 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -574.941824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941824 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.005 local terms energy: -165.309070 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -570.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892571 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.722 local terms energy: -158.861227 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -566.279978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279978 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.107 local terms energy: -168.263930 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -559.798650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798650 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.007 local terms energy: -165.288095 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -538.705556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.705556 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.002 local terms energy: -154.008175 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -47.800 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: 277 Temperature: 1.150000 Total energy: -540.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559722 (E_RNA) where: Base-Base interactions energy: -384.889 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.000 local terms energy: -156.246293 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -525.243636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243636 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.282 local terms energy: -150.514792 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -506.791549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.791549 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -131.344 Base-Backbone interact. energy: -0.040 local terms energy: -142.926121 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -42.083 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -492.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.868088 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.006 local terms energy: -130.114183 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -44.828 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -124.873863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.873863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.873863 (E_RNA) where: Base-Base interactions energy: -55.477 where: short stacking energy: -34.460 Base-Backbone interact. energy: 0.017 local terms energy: -69.413428 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -568.911471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911471 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.305 local terms energy: -164.230675 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -554.592122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592122 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -151.182 Base-Backbone interact. energy: 0.197 local terms energy: -158.757756 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -569.960594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960594 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.001 local terms energy: -162.521375 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -546.077405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077405 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.109 local terms energy: -150.504086 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -535.332797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332797 (E_RNA) where: Base-Base interactions energy: -384.569 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.006 local terms energy: -150.758503 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -522.957657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.957657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.957657 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.003 local terms energy: -141.546215 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -519.183271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.183271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183271 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.638 local terms energy: -148.449177 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -475.103730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.103730 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.119 local terms energy: -142.396505 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -495.746630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.746630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.746630 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.005 local terms energy: -133.255137 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -128.781782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.781782 (E_RNA) where: Base-Base interactions energy: -40.166 where: short stacking energy: -31.516 Base-Backbone interact. energy: 0.417 local terms energy: -89.032399 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -567.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098065 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.018 local terms energy: -157.232312 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -557.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548452 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.063 local terms energy: -157.838533 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -549.180577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180577 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.567 local terms energy: -148.466770 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -552.539401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539401 (E_RNA) where: Base-Base interactions energy: -385.066 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.014 local terms energy: -167.459004 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -534.713322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.713322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.713322 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.003 local terms energy: -137.316175 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -518.877480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877480 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.539 local terms energy: -141.192976 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -515.637994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637994 (E_RNA) where: Base-Base interactions energy: -360.427 where: short stacking energy: -136.475 Base-Backbone interact. energy: 0.929 local terms energy: -156.140176 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -44.906 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -475.347126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.347126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.347126 (E_RNA) where: Base-Base interactions energy: -336.829 where: short stacking energy: -126.640 Base-Backbone interact. energy: 0.203 local terms energy: -138.721200 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.963 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: 279 Temperature: 1.300000 Total energy: -498.225909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.225909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.225909 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.053 local terms energy: -134.140406 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -124.908629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.908629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.908629 (E_RNA) where: Base-Base interactions energy: -51.251 where: short stacking energy: -40.507 Base-Backbone interact. energy: 1.228 local terms energy: -74.919673 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: 7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -571.513306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513306 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -163.791717 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -571.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337552 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.129 local terms energy: -163.389137 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.057 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -559.850436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.850436 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.046 local terms energy: -157.715960 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -556.187275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187275 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.010 local terms energy: -155.075417 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -532.652765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.652765 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.003 local terms energy: -143.784773 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -511.917321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.917321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917321 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.049 local terms energy: -133.748652 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -46.121 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -471.331648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.331648 (E_RNA) where: Base-Base interactions energy: -338.902 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.459 local terms energy: -131.970494 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -520.423658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.423658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.423658 (E_RNA) where: Base-Base interactions energy: -379.841 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.119 local terms energy: -140.469684 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -499.567913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567913 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.191 local terms energy: -131.787654 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -40.298 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -132.873547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.873547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.873547 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -26.650 Base-Backbone interact. energy: -1.260 local terms energy: -74.524188 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 4.424 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -569.590765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590765 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.011 local terms energy: -169.146725 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -568.862644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862644 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.631 local terms energy: -160.640211 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -564.622675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622675 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.001 local terms energy: -155.280185 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.886 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -531.786324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786324 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.175 local terms energy: -159.925220 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -545.143980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143980 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.383 local terms energy: -143.792192 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -514.622176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622176 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.019 local terms energy: -145.891423 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -518.871765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871765 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.002 local terms energy: -135.173185 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -493.859143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.859143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859143 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.110 local terms energy: -134.017954 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -515.082178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082178 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.126 local terms energy: -144.609329 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -133.079065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.079065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.079065 (E_RNA) where: Base-Base interactions energy: -40.745 where: short stacking energy: -35.131 Base-Backbone interact. energy: -1.570 local terms energy: -90.763686 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -580.036799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036799 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.593 local terms energy: -168.618485 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -562.994731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.994731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.994731 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -157.371282 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -559.818612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818612 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.007 local terms energy: -165.822178 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -543.400552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.400552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.400552 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.883 local terms energy: -155.502478 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.127 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -541.520787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520787 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.005 local terms energy: -155.310740 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.292 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -521.749186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749186 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.809 local terms energy: -137.163092 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -499.296301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.296301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.296301 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.122 local terms energy: -130.435902 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.544 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -438.062356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.062356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.062356 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -124.887 Base-Backbone interact. energy: 1.112 local terms energy: -106.364776 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -518.277621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.277621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.277621 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -140.127 Base-Backbone interact. energy: 0.956 local terms energy: -148.924657 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -128.457147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.457147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.457147 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.417 local terms energy: -83.632708 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -574.412389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412389 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.000 local terms energy: -172.209533 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.494 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -563.712934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712934 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.212 local terms energy: -164.162706 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -556.705990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705990 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.008 local terms energy: -162.242193 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.167 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -545.341118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341118 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.013 local terms energy: -149.116481 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -545.877630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.877630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.877630 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.005 local terms energy: -148.933134 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -536.392952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.392952 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.015 local terms energy: -145.107358 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -528.595097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.595097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.595097 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -141.840 Base-Backbone interact. energy: 0.818 local terms energy: -135.294407 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -515.146317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146317 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -141.460 Base-Backbone interact. energy: 0.303 local terms energy: -139.397139 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -499.622370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622370 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.007 local terms energy: -134.984352 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -114.735372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.735372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.735372 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -30.747 Base-Backbone interact. energy: -0.266 local terms energy: -65.739303 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: 7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -579.989179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989179 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.001 local terms energy: -174.510952 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -49.522 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -558.520388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520388 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.001 local terms energy: -158.454761 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -558.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586070 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.077 local terms energy: -164.501921 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -44.352 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -557.399627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399627 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.005 local terms energy: -154.158981 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -538.377269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.377269 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.069 local terms energy: -148.427482 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -533.951060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951060 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.022 local terms energy: -145.874684 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.439 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -515.731808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731808 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.067 local terms energy: -147.385818 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.696752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.696752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.696752 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.002 local terms energy: -130.521088 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -498.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399153 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.041 local terms energy: -128.102586 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -120.496743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.496743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.496743 (E_RNA) where: Base-Base interactions energy: -39.737 where: short stacking energy: -38.927 Base-Backbone interact. energy: -0.135 local terms energy: -80.624428 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -572.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335305 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.003 local terms energy: -158.588195 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.224 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -560.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117724 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.003 local terms energy: -164.180030 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -562.453014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.453014 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.012 local terms energy: -160.760504 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -547.871710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871710 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.446 local terms energy: -153.510324 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -536.018276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018276 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.001 local terms energy: -157.936315 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -537.878291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.878291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.878291 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.192 local terms energy: -144.347878 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.196 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -525.792001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792001 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.089 local terms energy: -147.850879 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -517.018535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.018535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018535 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.244 local terms energy: -141.871668 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -490.357341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357341 (E_RNA) where: Base-Base interactions energy: -350.002 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.030 local terms energy: -141.450470 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -142.062819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.062819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.062819 (E_RNA) where: Base-Base interactions energy: -52.866 where: short stacking energy: -36.330 Base-Backbone interact. energy: 1.315 local terms energy: -90.512100 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 0.013 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -574.219728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219728 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.122 local terms energy: -159.985585 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -564.760596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760596 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.002 local terms energy: -163.522110 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -561.317000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317000 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.006 local terms energy: -157.177953 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -541.841160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841160 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.007 local terms energy: -155.264291 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -44.915 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -543.052397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.052397 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.001 local terms energy: -151.161422 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -535.856645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.856645 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -148.603 Base-Backbone interact. energy: 0.510 local terms energy: -155.145457 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -46.941 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -532.460308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460308 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -153.592 Base-Backbone interact. energy: 0.888 local terms energy: -140.999730 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -499.420772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420772 (E_RNA) where: Base-Base interactions energy: -358.604 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.069 local terms energy: -140.747791 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -491.243640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.243640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243640 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.300 local terms energy: -134.193549 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -143.833179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.833179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.833179 (E_RNA) where: Base-Base interactions energy: -63.275 where: short stacking energy: -52.330 Base-Backbone interact. energy: -0.273 local terms energy: -82.016759 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -567.924837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924837 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.018 local terms energy: -157.727129 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -565.741600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741600 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.001 local terms energy: -164.617128 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -546.618379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618379 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.007 local terms energy: -148.225311 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -549.494777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.494777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494777 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.001 local terms energy: -151.937141 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -537.348716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.348716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348716 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.362 local terms energy: -150.161649 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.034927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.034927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.034927 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.001 local terms energy: -143.113465 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -518.761749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.761749 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.610 local terms energy: -134.474894 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -486.257466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.257466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.257466 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -129.995 Base-Backbone interact. energy: -1.528 local terms energy: -143.344729 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -41.647 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -520.685122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685122 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.190 local terms energy: -157.158358 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -43.974 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -123.388105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.388105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.388105 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.855 local terms energy: -80.336111 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 2.792 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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -572.249662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249662 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.032 local terms energy: -156.654844 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -557.709954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709954 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.203 local terms energy: -154.509024 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -547.947405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947405 (E_RNA) where: Base-Base interactions energy: -395.263 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.074 local terms energy: -152.799791 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -551.082252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082252 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.001 local terms energy: -156.355700 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -530.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754071 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.000 local terms energy: -139.480327 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.468 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -537.072017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072017 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.172 local terms energy: -138.169151 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -46.442 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -527.347228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.347228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.347228 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.212 local terms energy: -143.207981 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -486.629062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629062 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.094 local terms energy: -133.513043 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -508.597286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597286 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.010 local terms energy: -139.774082 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -42.008 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -136.213272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.213272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.213272 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.292 local terms energy: -67.033828 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: 2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -575.525158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.525158 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.369 local terms energy: -173.303311 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -551.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917573 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.001 local terms energy: -159.798457 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.036 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -546.952594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952594 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.001 local terms energy: -155.104705 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -547.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405013 (E_RNA) where: Base-Base interactions energy: -392.427 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.141 local terms energy: -154.837477 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -538.332113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332113 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.245 local terms energy: -157.152191 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -526.302307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302307 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.011 local terms energy: -141.379159 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -517.914060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.914060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.914060 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.072 local terms energy: -131.593589 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.010 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -517.473766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.473766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.473766 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -141.781 Base-Backbone interact. energy: 0.202 local terms energy: -145.811949 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -498.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.224001 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.147 local terms energy: -127.868118 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -158.757912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.757912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.757912 (E_RNA) where: Base-Base interactions energy: -84.784 where: short stacking energy: -44.005 Base-Backbone interact. energy: -0.335 local terms energy: -74.191953 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -574.690748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690748 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.290 local terms energy: -159.389805 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -566.412925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412925 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.238 local terms energy: -161.356452 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.735 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -555.662570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.662570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662570 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.003 local terms energy: -163.689897 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.667 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: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -548.994145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994145 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.003 local terms energy: -149.236928 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -544.366353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366353 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.007 local terms energy: -151.742360 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -532.162196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.162196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162196 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.468 local terms energy: -153.118256 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -516.693024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.693024 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.053 local terms energy: -136.969935 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -508.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.945154 (E_RNA) where: Base-Base interactions energy: -372.349 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.241 local terms energy: -136.354729 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -490.844969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.844969 (E_RNA) where: Base-Base interactions energy: -360.370 where: short stacking energy: -129.164 Base-Backbone interact. energy: -0.184 local terms energy: -130.290562 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -35.470 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -130.002769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.002769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.002769 (E_RNA) where: Base-Base interactions energy: -60.393 where: short stacking energy: -29.688 Base-Backbone interact. energy: 1.196 local terms energy: -72.301911 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -578.572059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572059 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.004 local terms energy: -163.373133 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -561.171044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171044 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.563788 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -556.315182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315182 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.012 local terms energy: -162.898810 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -47.457 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -546.784608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784608 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -154.468 Base-Backbone interact. energy: 0.556 local terms energy: -156.589063 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -535.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388950 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.133 local terms energy: -151.112945 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -535.451011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.451011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451011 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.017 local terms energy: -147.086218 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -524.020475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.020475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.020475 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.344 local terms energy: -147.476636 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.655 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -507.789930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.789930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.789930 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -146.202 Base-Backbone interact. energy: 3.194 local terms energy: -145.064735 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -43.568 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -500.352122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352122 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.207 local terms energy: -133.530974 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.766 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -141.959144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.959144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.959144 (E_RNA) where: Base-Base interactions energy: -56.825 where: short stacking energy: -38.312 Base-Backbone interact. energy: 0.101 local terms energy: -85.234999 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -572.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014827 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.004 local terms energy: -160.346759 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -564.781569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781569 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.400 local terms energy: -166.247888 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -560.026918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026918 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -154.714650 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -551.408593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.408593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408593 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.000 local terms energy: -161.336827 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -536.413816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413816 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.053 local terms energy: -144.437074 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -526.775802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775802 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.734 local terms energy: -139.360533 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.807 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -508.820744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.820744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.820744 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.802 local terms energy: -131.554573 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -42.857 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -519.889411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.889411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.889411 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.005 local terms energy: -146.009461 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -511.246048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.246048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.246048 (E_RNA) where: Base-Base interactions energy: -369.714 where: short stacking energy: -148.683 Base-Backbone interact. energy: 0.390 local terms energy: -141.921640 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.044 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -133.952096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.952096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.952096 (E_RNA) where: Base-Base interactions energy: -49.431 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.031 local terms energy: -84.490586 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -566.569937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569937 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.125 local terms energy: -166.842710 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -561.993334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.993334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993334 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.001 local terms energy: -155.069173 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -543.451048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.451048 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.002 local terms energy: -156.209963 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -551.866760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866760 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.040 local terms energy: -156.997473 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -545.652076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.652076 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.026 local terms energy: -145.883825 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -529.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.503904 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -149.298 Base-Backbone interact. energy: 1.494 local terms energy: -143.525842 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -522.869763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869763 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.974 local terms energy: -134.481582 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -518.699631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.699631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.699631 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.002 local terms energy: -159.504000 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.847 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -530.027178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027178 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -146.407 Base-Backbone interact. energy: 1.825 local terms energy: -139.426355 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -45.221 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -127.141634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.141634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.141634 (E_RNA) where: Base-Base interactions energy: -56.856 where: short stacking energy: -28.642 Base-Backbone interact. energy: 5.967 local terms energy: -76.252483 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -576.555470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555470 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.041 local terms energy: -161.089880 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -563.907892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907892 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.934692 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -558.817473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817473 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.001 local terms energy: -159.172093 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -538.569544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.569544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.569544 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.227 local terms energy: -147.479745 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.052 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -540.797466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797466 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.242 local terms energy: -151.236156 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -518.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987387 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.002 local terms energy: -140.134299 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -535.869601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.869601 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.173 local terms energy: -155.994798 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -50.363 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -504.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.904505 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.054 local terms energy: -129.745203 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -493.352110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.352110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352110 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.813 local terms energy: -131.764776 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -141.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.387850 (E_RNA) where: Base-Base interactions energy: -52.855 where: short stacking energy: -27.392 Base-Backbone interact. energy: 0.222 local terms energy: -88.999910 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -569.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533446 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.002 local terms energy: -164.746666 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -47.514 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -565.588090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588090 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -162.546804 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -554.644007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644007 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.264 local terms energy: -162.485678 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -549.765534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765534 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.043 local terms energy: -155.436629 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -536.642858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.642858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642858 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.002 local terms energy: -149.128340 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -538.672173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.672173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672173 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.002 local terms energy: -134.469494 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -45.500 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -492.171394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.171394 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -138.387 Base-Backbone interact. energy: 0.533 local terms energy: -130.629977 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -508.125717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.125717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125717 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.044 local terms energy: -142.963297 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -43.531 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -465.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.392574 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.118 local terms energy: -122.905294 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -131.855337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.855337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.855337 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -34.271 Base-Backbone interact. energy: -1.167 local terms energy: -86.280717 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -571.411584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411584 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.533 local terms energy: -166.459453 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.930 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -561.653508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653508 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.486 local terms energy: -162.495084 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -566.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913899 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.163 local terms energy: -163.562956 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -577.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416591 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.122 local terms energy: -157.677876 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.213315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.213315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.213315 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.177 local terms energy: -156.879624 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -531.323833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323833 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.002 local terms energy: -154.210719 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.427 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: 296 Temperature: 1.200000 Total energy: -518.360748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.360748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360748 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.075 local terms energy: -138.404258 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -517.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184244 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.303 local terms energy: -141.158428 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -471.574095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.574095 (E_RNA) where: Base-Base interactions energy: -335.518 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.114 local terms energy: -137.486221 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -188.047796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.047796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.047796 (E_RNA) where: Base-Base interactions energy: -91.625 where: short stacking energy: -47.631 Base-Backbone interact. energy: 2.664 local terms energy: -99.087207 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -574.983682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983682 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.048 local terms energy: -171.766173 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -564.331255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331255 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.004 local terms energy: -169.193617 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -554.006482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006482 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.880037 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -538.989176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989176 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.021 local terms energy: -145.679792 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -539.384818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.384818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.384818 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -156.595 Base-Backbone interact. energy: 0.314 local terms energy: -144.068722 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -536.946061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.946061 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.264 local terms energy: -140.236077 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -515.461051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.461051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461051 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.239 local terms energy: -135.800743 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -525.202705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202705 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.004 local terms energy: -130.712961 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -536.681273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681273 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.002 local terms energy: -147.352659 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -183.740191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.740191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.740191 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -50.935 Base-Backbone interact. energy: 3.196 local terms energy: -89.417192 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -577.056038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056038 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.042 local terms energy: -170.401617 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -562.137676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137676 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.005 local terms energy: -161.017736 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -558.696693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.696693 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.022 local terms energy: -159.529042 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.608 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -542.519158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519158 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.197 local terms energy: -150.245589 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -532.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.214310 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.658 local terms energy: -139.438719 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -512.927891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.927891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927891 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.039 local terms energy: -146.476227 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -41.240 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -521.824910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824910 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.064 local terms energy: -139.961914 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -522.317016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.317016 (E_RNA) where: Base-Base interactions energy: -370.141 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.019 local terms energy: -152.527428 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -460.976286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.976286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.976286 (E_RNA) where: Base-Base interactions energy: -325.584 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.093 local terms energy: -135.299475 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -143.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.760056 (E_RNA) where: Base-Base interactions energy: -56.276 where: short stacking energy: -30.651 Base-Backbone interact. energy: -0.139 local terms energy: -87.345346 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -575.720675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720675 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.172 local terms energy: -160.793049 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -559.301070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301070 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.032 local terms energy: -153.410184 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.227 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -543.031416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031416 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.647 local terms energy: -150.567629 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -548.854415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854415 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.030 local terms energy: -153.358307 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -542.880550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.880550 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.043 local terms energy: -153.205441 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -547.273241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273241 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.106 local terms energy: -152.802805 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -513.543738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.543738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543738 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.003 local terms energy: -143.027202 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -515.464431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.464431 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.041 local terms energy: -137.647015 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -491.457751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.457751 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.105 local terms energy: -133.114812 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -159.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.469667 (E_RNA) where: Base-Base interactions energy: -74.900 where: short stacking energy: -50.933 Base-Backbone interact. energy: -0.159 local terms energy: -84.410693 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -567.383082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383082 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.006 local terms energy: -158.562389 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -564.119743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119743 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.303 local terms energy: -156.896333 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -554.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972254 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.000 local terms energy: -159.939626 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -549.855946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.855946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855946 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.041 local terms energy: -149.321939 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -550.168048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.168048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168048 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.021 local terms energy: -157.172535 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.252 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -513.660380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.660380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.660380 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.003 local terms energy: -144.807023 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -518.069595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.069595 (E_RNA) where: Base-Base interactions energy: -369.745 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.004 local terms energy: -148.795770 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -489.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.916222 (E_RNA) where: Base-Base interactions energy: -348.794 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.190 local terms energy: -140.932141 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -474.293589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.293589 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.288 local terms energy: -113.708021 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -171.116098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.116098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.116098 (E_RNA) where: Base-Base interactions energy: -81.395 where: short stacking energy: -43.399 Base-Backbone interact. energy: 3.524 local terms energy: -93.245006 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -560.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.742227 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.209 local terms energy: -164.929761 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -558.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846335 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.238 local terms energy: -162.408638 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -551.979703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979703 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.003 local terms energy: -154.680015 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -544.858101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858101 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.001 local terms energy: -153.545557 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -539.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150486 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.007 local terms energy: -149.777262 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.048 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -542.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450370 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -151.531 Base-Backbone interact. energy: 0.286 local terms energy: -159.683611 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -505.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.894375 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.001 local terms energy: -136.766757 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -44.674 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -516.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834813 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -142.888 Base-Backbone interact. energy: 1.663 local terms energy: -135.983625 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -507.731960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.731960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.731960 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.239 local terms energy: -137.486411 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -40.815 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -155.690311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.690311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.690311 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -42.279 Base-Backbone interact. energy: 0.276 local terms energy: -91.403083 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -568.136779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136779 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.240 local terms energy: -156.938463 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -556.238043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238043 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.002 local terms energy: -153.976261 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -550.217946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217946 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.104 local terms energy: -152.700066 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -541.105694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105694 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -149.552 Base-Backbone interact. energy: 0.297 local terms energy: -145.994029 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -538.750758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750758 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.012 local terms energy: -146.316920 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -537.230994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230994 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.008 local terms energy: -152.898010 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -518.579647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.579647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579647 (E_RNA) where: Base-Base interactions energy: -368.972 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.475 local terms energy: -149.132476 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -473.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084433 (E_RNA) where: Base-Base interactions energy: -342.606 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.267 local terms energy: -130.211141 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.973 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -516.669060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.669060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.669060 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.239 local terms energy: -141.411773 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -121.133617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.133617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.133617 (E_RNA) where: Base-Base interactions energy: -32.571 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.506 local terms energy: -88.801290 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: 5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -570.239733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.239733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239733 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.002 local terms energy: -163.687821 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -559.264782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264782 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.003 local terms energy: -156.374046 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -552.923690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923690 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.003 local terms energy: -163.314883 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -535.641156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641156 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.014 local terms energy: -149.694177 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.994 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -536.083583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083583 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.569 local terms energy: -148.183621 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -524.434327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434327 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.633 local terms energy: -139.274507 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -509.412915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.412915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.412915 (E_RNA) where: Base-Base interactions energy: -355.411 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.212 local terms energy: -153.789581 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -474.832552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.832552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832552 (E_RNA) where: Base-Base interactions energy: -339.663 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.249 local terms energy: -134.920728 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -462.852353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.852353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852353 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -129.021 Base-Backbone interact. energy: 0.634 local terms energy: -128.729212 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.029 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -142.155727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.155727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.155727 (E_RNA) where: Base-Base interactions energy: -53.422 where: short stacking energy: -36.862 Base-Backbone interact. energy: 0.246 local terms energy: -88.980464 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -570.448871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448871 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.037400 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -562.208134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208134 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.165 local terms energy: -159.536349 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -563.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114128 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.002 local terms energy: -161.704424 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -543.852937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852937 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.016 local terms energy: -148.992899 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -545.206752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206752 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.001 local terms energy: -145.950991 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.947 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -544.781593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781593 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.006 local terms energy: -161.595004 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -44.882 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -530.448996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.448996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.448996 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.072 local terms energy: -143.337698 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -44.533 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -494.490285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.490285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.490285 (E_RNA) where: Base-Base interactions energy: -350.359 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.006 local terms energy: -144.125009 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -43.389 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -504.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.589728 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.296 local terms energy: -132.050548 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -130.298295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.298295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.298295 (E_RNA) where: Base-Base interactions energy: -47.039 where: short stacking energy: -35.707 Base-Backbone interact. energy: 0.677 local terms energy: -83.935717 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: 5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -568.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735425 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.002 local terms energy: -161.315112 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.913 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -563.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557545 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.006 local terms energy: -160.722206 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -51.868 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -551.720182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720182 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.001 local terms energy: -148.398440 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -549.457074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457074 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.020 local terms energy: -150.945810 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -513.714222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714222 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.085 local terms energy: -138.440015 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -43.145 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -525.111516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111516 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.161 local terms energy: -148.413114 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -529.705966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705966 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.249 local terms energy: -146.022453 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -473.281197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.281197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.281197 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.251 local terms energy: -132.942163 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.045 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -494.911493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.911493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.911493 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.075 local terms energy: -134.004040 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -42.357 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -130.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.383842 (E_RNA) where: Base-Base interactions energy: -56.035 where: short stacking energy: -34.080 Base-Backbone interact. energy: -0.566 local terms energy: -73.782894 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: 3.570 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -565.429175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429175 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.005 local terms energy: -155.560101 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -550.817911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817911 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.011 local terms energy: -153.900005 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -564.679023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.679023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679023 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.035 local terms energy: -156.427086 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -537.141337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141337 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.001 local terms energy: -150.901714 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -534.351597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351597 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.933142 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -516.514346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.514346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514346 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.060 local terms energy: -141.755109 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -43.413 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -519.767878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.767878 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.326 local terms energy: -138.121071 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -42.373 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -486.090420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090420 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.140 local terms energy: -144.607927 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -487.816456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.816456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.816456 (E_RNA) where: Base-Base interactions energy: -357.243 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.013 local terms energy: -130.559941 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -43.322 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -132.114332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.114332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.114332 (E_RNA) where: Base-Base interactions energy: -40.766 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.310 local terms energy: -91.038816 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -4.150 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -576.677212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677212 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.043 local terms energy: -171.035860 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -560.072483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072483 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.005 local terms energy: -155.228207 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -557.141549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141549 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.034 local terms energy: -147.251686 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -544.389873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389873 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.000 local terms energy: -152.988974 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -525.112224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.112224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.112224 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.296 local terms energy: -144.485486 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -533.664896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664896 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.010 local terms energy: -146.805493 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -520.033696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.033696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033696 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.003 local terms energy: -141.793084 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -491.586318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586318 (E_RNA) where: Base-Base interactions energy: -362.161 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.010 local terms energy: -129.415316 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -40.069 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -483.653483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.653483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.653483 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.021 local terms energy: -139.476958 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -127.911875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.911875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.911875 (E_RNA) where: Base-Base interactions energy: -53.408 where: short stacking energy: -52.425 Base-Backbone interact. energy: 1.358 local terms energy: -75.861163 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -569.966304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966304 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.614 local terms energy: -169.682435 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -556.866620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866620 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.168 local terms energy: -154.189005 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -557.218258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218258 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.575 local terms energy: -153.658990 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -545.869931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.869931 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.013 local terms energy: -145.211529 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.429 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -548.885848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.885848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.885848 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.009 local terms energy: -157.549664 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -545.165692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.165692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165692 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.009 local terms energy: -155.413792 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.294 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -512.362984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362984 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.020 local terms energy: -134.802711 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -490.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068822 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -134.822 Base-Backbone interact. energy: 0.076 local terms energy: -128.583106 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -501.428968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.428968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.428968 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.011 local terms energy: -138.606472 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -121.843258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.843258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.843258 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -31.515 Base-Backbone interact. energy: 0.628 local terms energy: -87.517849 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -566.216701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.216701 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.004 local terms energy: -159.082504 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -565.544802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544802 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.399 local terms energy: -165.010464 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.552 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -555.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507085 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.044 local terms energy: -146.290292 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.814 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -547.497408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497408 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.004 local terms energy: -154.655956 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -45.188 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -548.163600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163600 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.082 local terms energy: -154.190552 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -530.384920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.384920 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.419 local terms energy: -149.201816 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -521.795610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.795610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795610 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.293 local terms energy: -141.847754 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -45.312 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -511.875106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.875106 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.005 local terms energy: -136.689835 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -43.913 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -501.365779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.365779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365779 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.009 local terms energy: -137.084243 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -124.806127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.806127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.806127 (E_RNA) where: Base-Base interactions energy: -58.623 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.015 local terms energy: -66.169053 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -570.828869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828869 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.002 local terms energy: -167.512698 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -561.729763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729763 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.284 local terms energy: -160.819573 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -547.365726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365726 (E_RNA) where: Base-Base interactions energy: -392.207 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.011 local terms energy: -155.147438 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -562.097986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097986 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.614 local terms energy: -154.522437 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -538.309459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.309459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309459 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.241 local terms energy: -154.923524 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -537.907634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.907634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907634 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.234 local terms energy: -143.802835 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -517.855432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.855432 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.019 local terms energy: -139.806597 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -507.199068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.199068 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.002 local terms energy: -139.164335 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -498.304076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304076 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.071 local terms energy: -140.999324 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -134.222980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.222980 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.284 local terms energy: -80.311761 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -569.191562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191562 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.666 local terms energy: -163.736933 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -576.152379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152379 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.340 local terms energy: -160.502363 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -558.446314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446314 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.005 local terms energy: -155.507535 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -548.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.971705 (E_RNA) where: Base-Base interactions energy: -388.814 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.004 local terms energy: -160.153693 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -529.784371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.784371 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.010 local terms energy: -153.827084 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -515.901059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901059 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.092 local terms energy: -142.469671 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -518.916335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.916335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.916335 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.044 local terms energy: -142.926851 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -495.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.270998 (E_RNA) where: Base-Base interactions energy: -365.985 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.015 local terms energy: -129.271183 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -39.122 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -470.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.368002 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.361 local terms energy: -138.287152 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -39.001 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -138.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.883155 (E_RNA) where: Base-Base interactions energy: -49.629 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.733 local terms energy: -88.521415 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -574.076047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076047 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.014 local terms energy: -168.600890 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -583.044741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.044741 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.290 local terms energy: -169.793315 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -556.957022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957022 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.123 local terms energy: -160.924449 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -548.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370846 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.013 local terms energy: -153.762161 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.528 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -537.706136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706136 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.001 local terms energy: -155.243496 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -524.889673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.889673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889673 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -145.513 Base-Backbone interact. energy: 1.760 local terms energy: -140.697932 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -519.016753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.016753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016753 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.001 local terms energy: -141.354591 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -486.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536733 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -131.945 Base-Backbone interact. energy: 1.091 local terms energy: -129.442424 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -478.386921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.386921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.386921 (E_RNA) where: Base-Base interactions energy: -335.017 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.009 local terms energy: -143.361032 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -116.640704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.640704 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -15.486 Base-Backbone interact. energy: -0.530 local terms energy: -80.906181 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: 7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -582.762994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762994 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.002 local terms energy: -167.191817 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -53.032 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -566.740895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740895 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.007 local terms energy: -172.127596 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.575 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -567.232847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232847 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.007 local terms energy: -160.641455 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -544.054122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054122 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.012 local terms energy: -154.133654 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -520.613550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613550 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.038 local terms energy: -143.367957 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -539.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450569 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.000 local terms energy: -138.364925 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.418 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -523.833844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.833844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833844 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.248 local terms energy: -142.982058 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -44.409 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -503.406706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406706 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.478 local terms energy: -138.782544 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -489.251620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.251620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.251620 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -129.392 Base-Backbone interact. energy: -0.164 local terms energy: -144.172868 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.381 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: 313 Temperature: 1.350000 Total energy: -132.322083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.322083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.322083 (E_RNA) where: Base-Base interactions energy: -56.634 where: short stacking energy: -40.117 Base-Backbone interact. energy: -1.057 local terms energy: -74.631102 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -575.747178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747178 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.006 local terms energy: -169.464389 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -560.440449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440449 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.000 local terms energy: -155.625096 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -546.024750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024750 (E_RNA) where: Base-Base interactions energy: -391.222 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.290 local terms energy: -154.512826 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -537.141956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141956 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.085 local terms energy: -145.113090 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -536.294893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.294893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294893 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.024 local terms energy: -153.874186 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -518.268316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268316 (E_RNA) where: Base-Base interactions energy: -370.766 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.036 local terms energy: -147.466179 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -532.227902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.227902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227902 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.302 local terms energy: -143.010883 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -504.157246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.157246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157246 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -135.816 Base-Backbone interact. energy: 0.558 local terms energy: -143.697272 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -489.496079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.496079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.496079 (E_RNA) where: Base-Base interactions energy: -361.857 where: short stacking energy: -134.213 Base-Backbone interact. energy: 0.406 local terms energy: -128.045767 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -130.121072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.121072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.121072 (E_RNA) where: Base-Base interactions energy: -45.259 where: short stacking energy: -37.751 Base-Backbone interact. energy: -0.655 local terms energy: -84.206422 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: 5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -577.486795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486795 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.000 local terms energy: -172.658426 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -559.092735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092735 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.008 local terms energy: -163.978608 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -549.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270515 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.111 local terms energy: -152.021964 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.895 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -555.626407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626407 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.041 local terms energy: -161.548833 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -535.609310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.609310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.609310 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.002 local terms energy: -148.541636 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -521.485558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.485558 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.057 local terms energy: -144.985172 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -526.908700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.908700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908700 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.065 local terms energy: -150.686788 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -490.101528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.101528 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.218 local terms energy: -132.223031 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.081 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -503.960187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.960187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960187 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.094 local terms energy: -131.496316 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -129.555914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.555914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.555914 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -24.079 Base-Backbone interact. energy: -1.143 local terms energy: -72.471173 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: 5.016 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -578.041944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041944 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -165.841512 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.597880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597880 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.005 local terms energy: -155.344892 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -556.234735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.234735 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -158.344799 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.606 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -545.673948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673948 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.684 local terms energy: -147.015099 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -515.110206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.110206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110206 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.014 local terms energy: -147.879857 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -536.179589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179589 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.031 local terms energy: -151.978300 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -541.779179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.779179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.779179 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.001 local terms energy: -152.100645 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -463.058876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.058876 (E_RNA) where: Base-Base interactions energy: -332.681 where: short stacking energy: -131.251 Base-Backbone interact. energy: 0.050 local terms energy: -130.427109 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -482.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183022 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.008 local terms energy: -133.702386 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -139.304056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.304056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.304056 (E_RNA) where: Base-Base interactions energy: -54.281 where: short stacking energy: -49.596 Base-Backbone interact. energy: 0.184 local terms energy: -85.207442 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -567.801054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801054 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.008 local terms energy: -159.850629 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -558.018196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018196 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.005 local terms energy: -163.142759 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.311 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -552.597262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597262 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.055 local terms energy: -153.864518 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -548.463523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463523 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.006 local terms energy: -146.849112 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -528.242911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.242911 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.009 local terms energy: -134.996798 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -532.744237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.744237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744237 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.091 local terms energy: -139.730538 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -507.620140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620140 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -143.558 Base-Backbone interact. energy: 0.883 local terms energy: -137.699064 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -44.008 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -524.686317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.686317 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.198 local terms energy: -146.134463 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -464.496097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.496097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496097 (E_RNA) where: Base-Base interactions energy: -331.480 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.235 local terms energy: -132.780993 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -141.262377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.262377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.262377 (E_RNA) where: Base-Base interactions energy: -70.897 where: short stacking energy: -33.404 Base-Backbone interact. energy: 0.765 local terms energy: -71.130249 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: 5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -577.326733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326733 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.001 local terms energy: -166.712073 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.996 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -559.060234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.060234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060234 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.057 local terms energy: -160.709226 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -555.524800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524800 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.010 local terms energy: -162.057136 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -545.194085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.194085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194085 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.011 local terms energy: -150.160915 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -530.373503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.373503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373503 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.006 local terms energy: -144.800602 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -46.566 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -527.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433514 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.054 local terms energy: -143.696581 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -516.652973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.652973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652973 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.006 local terms energy: -140.336281 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -507.734367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.734367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734367 (E_RNA) where: Base-Base interactions energy: -368.105 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.001 local terms energy: -139.641382 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -476.127400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.127400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127400 (E_RNA) where: Base-Base interactions energy: -332.282 where: short stacking energy: -132.546 Base-Backbone interact. energy: 0.235 local terms energy: -144.080926 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -136.942640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.942640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.942640 (E_RNA) where: Base-Base interactions energy: -48.472 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.402 local terms energy: -88.068743 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: 1.016 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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -579.669044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.669044 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -174.216160 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -564.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129788 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.433 local terms energy: -161.742933 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -550.245113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245113 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.086 local terms energy: -152.386732 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -548.959509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959509 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.336 local terms energy: -156.743308 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -531.213251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.213251 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -146.768 Base-Backbone interact. energy: 3.076 local terms energy: -153.391586 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -45.373 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -525.931161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.931161 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.360 local terms energy: -132.038444 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -521.605973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.605973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605973 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.074 local terms energy: -140.826972 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -502.414499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.414499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414499 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.124 local terms energy: -140.749721 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -490.184990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.184990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184990 (E_RNA) where: Base-Base interactions energy: -353.092 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.165 local terms energy: -136.927450 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -113.706639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.706639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.706639 (E_RNA) where: Base-Base interactions energy: -48.721 where: short stacking energy: -26.722 Base-Backbone interact. energy: -2.599 local terms energy: -62.385890 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: 7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -572.257090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257090 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -165.580094 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -557.401070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401070 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.188 local terms energy: -157.695327 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -552.032350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032350 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.129 local terms energy: -155.397426 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -549.211279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211279 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.588 local terms energy: -148.154083 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -44.702 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -553.502820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502820 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.003 local terms energy: -162.464964 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -535.755639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.755639 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.052 local terms energy: -145.203089 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -508.450313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.450313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450313 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.002 local terms energy: -143.370704 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -465.208140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.208140 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.414 local terms energy: -125.910164 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -497.680077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.680077 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.006 local terms energy: -137.149718 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -41.064 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -127.645894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.645894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.645894 (E_RNA) where: Base-Base interactions energy: -56.373 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.452 local terms energy: -70.820725 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -559.212721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.212721 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.094 local terms energy: -159.174430 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -570.682730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682730 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.061 local terms energy: -170.357488 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -566.106405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106405 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.611 local terms energy: -162.800952 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -552.275317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275317 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.042 local terms energy: -150.776247 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -541.764156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.764156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764156 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.281 local terms energy: -158.683776 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -531.042094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.042094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042094 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.006 local terms energy: -147.237406 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -529.076613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076613 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.099 local terms energy: -154.467427 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -480.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.797336 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.369 local terms energy: -138.150280 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -40.867 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -452.911936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.911936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.911936 (E_RNA) where: Base-Base interactions energy: -328.771 where: short stacking energy: -126.975 Base-Backbone interact. energy: -0.437 local terms energy: -123.704494 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -128.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.864006 (E_RNA) where: Base-Base interactions energy: -71.943 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.829 local terms energy: -56.092509 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: 3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -568.366504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366504 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.440300 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -564.381215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381215 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.073 local terms energy: -160.750583 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -560.335009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.335009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335009 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.248 local terms energy: -159.257884 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -563.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865952 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.280 local terms energy: -160.236123 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -538.328349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328349 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.001 local terms energy: -147.131595 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -45.713 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -526.799968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.799968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.799968 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.031 local terms energy: -144.374448 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -530.516978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.516978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.516978 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.026 local terms energy: -148.953582 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -504.812915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.812915 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.123 local terms energy: -142.769444 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -439.753090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.753090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.753090 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -120.405 Base-Backbone interact. energy: -1.439 local terms energy: -123.261395 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -138.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.724142 (E_RNA) where: Base-Base interactions energy: -53.464 where: short stacking energy: -32.688 Base-Backbone interact. energy: -1.489 local terms energy: -83.771093 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -567.230880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230880 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.001 local terms energy: -152.770061 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -566.002383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002383 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.008 local terms energy: -158.506182 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -560.185783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185783 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.001 local terms energy: -158.318799 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -46.227 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -529.809590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.809590 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.004 local terms energy: -148.876462 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -550.082945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.082945 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.122 local terms energy: -162.352868 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -536.359959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359959 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.010 local terms energy: -144.248185 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -45.453 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -519.712379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.712379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.712379 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.011 local terms energy: -146.742799 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -521.762222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762222 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.043 local terms energy: -144.517214 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -45.401 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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -386.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.694349 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.596 local terms energy: -120.150393 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -121.747278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.747278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.747278 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -25.497 Base-Backbone interact. energy: -0.940 local terms energy: -73.519144 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 7.800 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -576.883325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883325 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.588 local terms energy: -165.830059 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -563.928493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928493 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.651 local terms energy: -157.904554 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -559.492677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492677 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.357 local terms energy: -164.136041 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -529.440823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440823 (E_RNA) where: Base-Base interactions energy: -387.423 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.003 local terms energy: -142.014276 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -530.915232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.915232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915232 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.074 local terms energy: -147.570753 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -524.895661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.895661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.895661 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.213 local terms energy: -149.526643 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -41.250 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -509.715838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715838 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.452 local terms energy: -143.084864 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -510.536312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536312 (E_RNA) where: Base-Base interactions energy: -370.473 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.344 local terms energy: -139.720057 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -42.667 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -405.108177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.108177 (E_RNA) where: Base-Base interactions energy: -298.435 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.176 local terms energy: -106.497017 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -129.750134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.750134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.750134 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -35.584 Base-Backbone interact. energy: -0.296 local terms energy: -70.144844 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -1.860 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: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -570.809468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809468 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.001 local terms energy: -164.673417 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -561.018155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018155 (E_RNA) where: Base-Base interactions energy: -397.368 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.004 local terms energy: -163.645975 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -555.842168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.842168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842168 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.290 local terms energy: -167.945205 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -536.401481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401481 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.051 local terms energy: -150.107162 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -540.893588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893588 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.002 local terms energy: -150.021452 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -540.327609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327609 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.002 local terms energy: -149.839498 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -521.028684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028684 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.000 local terms energy: -141.245033 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -502.821768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.821768 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.093 local terms energy: -146.253972 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -39.094 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -424.325670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.325670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.325670 (E_RNA) where: Base-Base interactions energy: -301.924 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.383 local terms energy: -122.018040 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -146.453128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.453128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.453128 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.394 local terms energy: -92.365119 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -573.639894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639894 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.243 local terms energy: -163.711704 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -568.659761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659761 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.021 local terms energy: -169.565404 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -555.177738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177738 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.003 local terms energy: -159.778241 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -546.436306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436306 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.416 local terms energy: -157.693259 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -537.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753981 (E_RNA) where: Base-Base interactions energy: -383.780 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.199 local terms energy: -153.774843 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -521.034697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.034697 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.001 local terms energy: -148.612561 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -487.749889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.749889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.749889 (E_RNA) where: Base-Base interactions energy: -362.145 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.139 local terms energy: -125.466227 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -510.785587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.785587 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.050 local terms energy: -140.934308 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -44.634 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -455.617754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.617754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.617754 (E_RNA) where: Base-Base interactions energy: -329.975 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.629 local terms energy: -125.013917 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -134.701873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.701873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.701873 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -26.227 Base-Backbone interact. energy: -0.761 local terms energy: -89.010709 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -567.309179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309179 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.005 local terms energy: -166.514707 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -566.139541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139541 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.398 local terms energy: -160.790442 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -553.763673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763673 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.002 local terms energy: -150.764466 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -544.413169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.413169 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.591 local terms energy: -153.173765 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -537.743455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.743455 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.002 local terms energy: -147.305741 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -527.257757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257757 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.191 local terms energy: -135.520065 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -44.546 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -478.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.525187 (E_RNA) where: Base-Base interactions energy: -350.060 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.241 local terms energy: -128.223751 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -490.040721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.040721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040721 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.591 local terms energy: -138.606089 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -42.664 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: 327 Temperature: 1.300000 Total energy: -466.955599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.955599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.955599 (E_RNA) where: Base-Base interactions energy: -337.467 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.259 local terms energy: -130.766972 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -129.177693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.177693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.177693 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -41.561 Base-Backbone interact. energy: 1.546 local terms energy: -80.452152 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -0.204 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -567.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914548 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.122 local terms energy: -158.900728 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -551.925809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.925809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.925809 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.054 local terms energy: -145.493215 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -47.291 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -550.181911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181911 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.003 local terms energy: -152.645276 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -549.302763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302763 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.092 local terms energy: -153.657947 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -530.733025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.733025 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.004 local terms energy: -150.506119 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -538.650385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.650385 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -157.185 Base-Backbone interact. energy: 1.582 local terms energy: -142.466738 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -527.051164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051164 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.166 local terms energy: -145.586896 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -467.261676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.261676 (E_RNA) where: Base-Base interactions energy: -336.732 where: short stacking energy: -129.133 Base-Backbone interact. energy: 5.107 local terms energy: -135.636635 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -459.078142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.078142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.078142 (E_RNA) where: Base-Base interactions energy: -332.746 where: short stacking energy: -124.006 Base-Backbone interact. energy: -0.343 local terms energy: -126.443955 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -122.797046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.797046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.797046 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -41.783 Base-Backbone interact. energy: -1.387 local terms energy: -73.881686 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -566.907432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907432 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.045 local terms energy: -162.330925 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -559.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926398 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.006 local terms energy: -157.364765 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -553.757359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.757359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757359 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.012 local terms energy: -159.925189 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -550.046927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046927 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.000 local terms energy: -157.822505 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -47.860 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: 329 Temperature: 1.100000 Total energy: -530.066392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066392 (E_RNA) where: Base-Base interactions energy: -386.181 where: short stacking energy: -146.091 Base-Backbone interact. energy: -0.009 local terms energy: -143.876156 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -41.947 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -519.654548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654548 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.001 local terms energy: -137.817654 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -529.443849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443849 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.002 local terms energy: -146.181223 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -450.362896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.362896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.362896 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.324 local terms energy: -122.156604 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -475.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.769514 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.096 local terms energy: -123.920064 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -38.957 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -121.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.913406 (E_RNA) where: Base-Base interactions energy: -40.392 where: short stacking energy: -39.190 Base-Backbone interact. energy: -1.147 local terms energy: -81.715957 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: 7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -566.364679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364679 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.001 local terms energy: -159.647563 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -560.268660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268660 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.002 local terms energy: -161.243398 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -554.126178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126178 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.044 local terms energy: -149.464936 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.890 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -554.378600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378600 (E_RNA) where: Base-Base interactions energy: -392.194 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.004 local terms energy: -162.180698 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -545.587210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587210 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.003 local terms energy: -154.415133 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -525.499638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499638 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.661 local terms energy: -147.755931 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -46.335 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -522.464584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464584 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.039 local terms energy: -147.466105 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -499.617204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.617204 (E_RNA) where: Base-Base interactions energy: -349.038 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.155 local terms energy: -150.504467 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -492.921674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.921674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921674 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.049 local terms energy: -120.936742 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -41.873 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -123.526544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.526544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.526544 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -42.892 Base-Backbone interact. energy: 1.866 local terms energy: -77.514357 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -564.256555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256555 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.002 local terms energy: -153.997654 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -561.506170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506170 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.019 local terms energy: -159.574967 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.426 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: 331 Temperature: 1.000000 Total energy: -551.086106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086106 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.240 local terms energy: -156.095797 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -547.133061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133061 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.047 local terms energy: -150.850465 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -46.186 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -528.221401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.221401 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.014 local terms energy: -143.556468 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -534.842700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842700 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.213 local terms energy: -145.495896 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -524.329959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.329959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.329959 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -147.844 Base-Backbone interact. energy: 0.124 local terms energy: -143.155752 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -488.040104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.040104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.040104 (E_RNA) where: Base-Base interactions energy: -357.540 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.288 local terms energy: -130.232615 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -529.768408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.768408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768408 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.017 local terms energy: -151.830236 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -118.182065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.182065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.182065 (E_RNA) where: Base-Base interactions energy: -44.572 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.417 local terms energy: -73.192315 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: 7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -576.080946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080946 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.721 local terms energy: -163.065799 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -555.565224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565224 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.334 local terms energy: -160.104969 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -552.607051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607051 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.000 local terms energy: -154.340330 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.333 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -554.257388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257388 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.042 local terms energy: -155.604168 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -536.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032245 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.001 local terms energy: -155.742948 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -515.632776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632776 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.003 local terms energy: -147.546049 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -516.837270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.837270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837270 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.001 local terms energy: -139.146196 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -500.007629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.007629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007629 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.793 local terms energy: -128.148623 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -497.869454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869454 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.003 local terms energy: -134.429075 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -125.046529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.046529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.046529 (E_RNA) where: Base-Base interactions energy: -41.206 where: short stacking energy: -39.403 Base-Backbone interact. energy: 1.197 local terms energy: -85.037176 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -0.761 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -579.296845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296845 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.002 local terms energy: -171.669528 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -559.221542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221542 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.145537 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -551.557195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557195 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.831880 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -536.774427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.774427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774427 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.013 local terms energy: -146.959512 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -543.622778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.622778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.622778 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.006 local terms energy: -148.118314 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -520.028570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028570 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.018 local terms energy: -142.683838 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -508.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.472805 (E_RNA) where: Base-Base interactions energy: -365.011 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.248 local terms energy: -143.213154 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -521.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.397966 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.008 local terms energy: -148.306456 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -475.699456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.699456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.699456 (E_RNA) where: Base-Base interactions energy: -356.452 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.167 local terms energy: -119.080195 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -114.000949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.000949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.000949 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.314 local terms energy: -77.612064 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: 2.036 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: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -573.294908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294908 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.002 local terms energy: -166.740140 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -557.745573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745573 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.011 local terms energy: -158.210287 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -556.862189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862189 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.000 local terms energy: -155.324747 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -543.922143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922143 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.288 local terms energy: -149.667604 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -548.977964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977964 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.006 local terms energy: -155.733895 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -535.875898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.875898 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.003 local terms energy: -150.308294 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -523.293212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.293212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293212 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.002 local terms energy: -152.134765 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -46.437 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -513.342725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.342725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342725 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -139.579 Base-Backbone interact. energy: 0.453 local terms energy: -135.808774 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -471.544147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.544147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.544147 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -133.694 Base-Backbone interact. energy: 0.452 local terms energy: -130.455559 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -41.148 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: 334 Temperature: 1.350000 Total energy: -142.794985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.794985 (E_RNA) where: Base-Base interactions energy: -70.713 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.801 local terms energy: -71.281227 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: 10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -572.680774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680774 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.004 local terms energy: -163.292534 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -564.036735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036735 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.123 local terms energy: -161.485133 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -567.691345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.691345 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.001 local terms energy: -169.709218 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -546.940201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940201 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.047 local terms energy: -152.090417 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -534.459046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.459046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459046 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -151.529 Base-Backbone interact. energy: 0.502 local terms energy: -135.804900 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -524.104546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104546 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.017 local terms energy: -149.564083 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -48.589 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -521.872851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872851 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.004 local terms energy: -140.047285 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -498.956172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.956172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.956172 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.687 local terms energy: -149.968844 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.801 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -473.341414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341414 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.321 local terms energy: -133.588983 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -41.491 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -141.196578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.196578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.196578 (E_RNA) where: Base-Base interactions energy: -54.545 where: short stacking energy: -44.637 Base-Backbone interact. energy: -0.540 local terms energy: -86.112002 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -1.188 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -566.266345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266345 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.308708 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -569.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118151 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.000 local terms energy: -169.435718 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -560.770179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770179 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.486 local terms energy: -159.694625 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.522 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -536.549182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.549182 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.009 local terms energy: -147.824135 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -525.502675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.502675 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.425 local terms energy: -151.033901 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -541.339198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.339198 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.454 local terms energy: -151.658499 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -526.097857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.097857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.097857 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.607 local terms energy: -149.962484 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.711 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -521.782617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.782617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782617 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.123 local terms energy: -147.198632 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -487.100081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.100081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.100081 (E_RNA) where: Base-Base interactions energy: -355.964 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.102 local terms energy: -131.033741 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -43.613 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -127.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.152063 (E_RNA) where: Base-Base interactions energy: -44.621 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.081 local terms energy: -82.449795 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -568.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731400 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.003 local terms energy: -166.990171 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.126 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -568.257161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.257161 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.580 local terms energy: -168.100207 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -555.704154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704154 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.001 local terms energy: -164.979879 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -532.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743572 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -151.432 Base-Backbone interact. energy: 0.390 local terms energy: -148.411986 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -526.352362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.352362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.352362 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -143.825 Base-Backbone interact. energy: 1.874 local terms energy: -147.254375 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -536.799900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.799900 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -149.578 Base-Backbone interact. energy: 0.050 local terms energy: -153.037786 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -512.803269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803269 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.005 local terms energy: -138.811437 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -520.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576559 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.082 local terms energy: -140.948729 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -495.400488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.400488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.400488 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.217 local terms energy: -133.497413 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -130.723051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.723051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.723051 (E_RNA) where: Base-Base interactions energy: -44.661 where: short stacking energy: -40.444 Base-Backbone interact. energy: 3.597 local terms energy: -90.218737 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -572.496361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496361 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.359 local terms energy: -159.991500 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -562.455640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455640 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.000 local terms energy: -159.323497 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -555.683632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683632 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.689 local terms energy: -158.352647 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -555.271727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271727 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.575 local terms energy: -158.693607 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -532.306480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.306480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.306480 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.007 local terms energy: -150.752042 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -524.555091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555091 (E_RNA) where: Base-Base interactions energy: -386.363 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.010 local terms energy: -138.182324 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -532.797122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.797122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.797122 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.109 local terms energy: -132.392168 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -488.808501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.808501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808501 (E_RNA) where: Base-Base interactions energy: -358.820 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.124 local terms energy: -129.863671 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -46.074 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -483.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.007956 (E_RNA) where: Base-Base interactions energy: -334.082 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.161 local terms energy: -148.765376 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -115.581393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.581393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.581393 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -27.886 Base-Backbone interact. energy: 0.879 local terms energy: -85.522813 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: 12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -580.646394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646394 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.005 local terms energy: -169.815760 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -555.183088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.183088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.183088 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.150 local terms energy: -151.377985 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -554.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590590 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.173 local terms energy: -150.345433 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -543.799960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799960 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.004 local terms energy: -151.562425 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -542.465119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465119 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.122 local terms energy: -160.437034 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -533.600307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.600307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.600307 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.002 local terms energy: -141.263058 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -517.716840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.716840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716840 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.002 local terms energy: -148.431419 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -512.222878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222878 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.040 local terms energy: -130.405587 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -490.498680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.498680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498680 (E_RNA) where: Base-Base interactions energy: -348.420 where: short stacking energy: -136.591 Base-Backbone interact. energy: 0.227 local terms energy: -144.093813 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -134.445468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.445468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.445468 (E_RNA) where: Base-Base interactions energy: -56.163 where: short stacking energy: -29.827 Base-Backbone interact. energy: 2.745 local terms energy: -81.027359 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: 1.860 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -551.793915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793915 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.136 local terms energy: -154.343625 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -568.675159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675159 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.009 local terms energy: -154.042371 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -559.159610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159610 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.185 local terms energy: -162.779707 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -550.259465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259465 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.002 local terms energy: -158.558688 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -540.833744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833744 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -153.677 Base-Backbone interact. energy: 0.277 local terms energy: -152.186534 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -46.513 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -548.014481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014481 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.000 local terms energy: -155.128490 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -514.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.763860 (E_RNA) where: Base-Base interactions energy: -373.208 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.362 local terms energy: -141.194407 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.958 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -445.089180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.089180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.089180 (E_RNA) where: Base-Base interactions energy: -327.081 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.535 local terms energy: -117.473252 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -455.127478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.127478 (E_RNA) where: Base-Base interactions energy: -328.238 where: short stacking energy: -131.873 Base-Backbone interact. energy: 0.112 local terms energy: -127.002156 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -37.527 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -126.495112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.495112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.495112 (E_RNA) where: Base-Base interactions energy: -49.746 where: short stacking energy: -31.131 Base-Backbone interact. energy: 1.163 local terms energy: -77.912476 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: 6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -572.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.968870 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.180 local terms energy: -161.731642 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -567.246938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246938 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.002 local terms energy: -165.697623 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -544.201603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201603 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.007 local terms energy: -151.416186 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -551.397916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.397916 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.014 local terms energy: -153.220444 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -535.648725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.648725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648725 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.042 local terms energy: -141.323499 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -44.973 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -516.505021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.505021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.505021 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.128 local terms energy: -146.734212 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -530.796475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.796475 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.160 local terms energy: -154.845843 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -474.659656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.659656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.659656 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -135.984 Base-Backbone interact. energy: 0.549 local terms energy: -132.430459 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -477.114500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.114500 (E_RNA) where: Base-Base interactions energy: -350.642 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.001 local terms energy: -126.471019 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -42.143 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -117.902151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.902151 (E_RNA) where: Base-Base interactions energy: -34.771 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.908 local terms energy: -83.971031 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -578.229095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229095 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.290 local terms energy: -170.861533 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -567.084692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.084692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084692 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.002 local terms energy: -156.705405 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -547.298543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.298543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.298543 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.002 local terms energy: -152.427100 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -46.488 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -544.614160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.614160 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -148.944 Base-Backbone interact. energy: 1.564 local terms energy: -153.096535 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -528.644247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644247 (E_RNA) where: Base-Base interactions energy: -385.881 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.094 local terms energy: -142.942530 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -532.968323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968323 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.013 local terms energy: -156.787260 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -524.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244802 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.001 local terms energy: -147.832136 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -514.261935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.261935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.261935 (E_RNA) where: Base-Base interactions energy: -365.076 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.141 local terms energy: -149.045386 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -495.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.525870 (E_RNA) where: Base-Base interactions energy: -369.673 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.016 local terms energy: -126.251737 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -151.950737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.950737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.950737 (E_RNA) where: Base-Base interactions energy: -77.883 where: short stacking energy: -35.754 Base-Backbone interact. energy: 0.864 local terms energy: -79.256132 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -568.281063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281063 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.057643 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -558.142859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142859 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.633 local terms energy: -162.347885 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -561.597590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.597590 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.002 local terms energy: -159.267911 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -548.979658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979658 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.047 local terms energy: -157.713091 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -545.974106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974106 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.001 local terms energy: -155.618815 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.042 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -543.718330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718330 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.735820 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -529.490876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.490876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490876 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -141.002347 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -502.741162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.741162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.741162 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.630 local terms energy: -136.159100 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -507.391832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391832 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.050 local terms energy: -134.659346 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -40.087 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -158.608576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.608576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.608576 (E_RNA) where: Base-Base interactions energy: -72.281 where: short stacking energy: -36.887 Base-Backbone interact. energy: -0.098 local terms energy: -86.230231 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -572.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642631 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.246 local terms energy: -166.651183 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.579 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -568.394140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394140 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.122 local terms energy: -166.539648 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -552.454809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454809 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.001 local terms energy: -161.418159 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.323 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -537.689531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.689531 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.038 local terms energy: -149.855505 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -540.597528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597528 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.029 local terms energy: -144.924309 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -532.155483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.155483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155483 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.272 local terms energy: -160.791154 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -526.716840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.716840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716840 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.629 local terms energy: -147.444256 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -504.497097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497097 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.026 local terms energy: -135.366628 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -42.243 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -513.242062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242062 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.327 local terms energy: -136.272209 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -131.991831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.991831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.991831 (E_RNA) where: Base-Base interactions energy: -54.625 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.317 local terms energy: -78.945772 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: 2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -571.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291222 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.661 local terms energy: -166.280213 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -46.547 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: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -575.341212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341212 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.015 local terms energy: -157.781362 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.195 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -545.177283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177283 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.240 local terms energy: -146.669736 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -562.316355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316355 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.453616 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -540.585603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.585603 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.004 local terms energy: -147.992580 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -525.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.704324 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.588 local terms energy: -152.177677 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -514.574820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.574820 (E_RNA) where: Base-Base interactions energy: -371.297 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.001 local terms energy: -143.426953 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -523.031310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031310 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.225 local terms energy: -143.365245 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -497.966230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.966230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.966230 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.239 local terms energy: -135.628924 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -142.894759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.894759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.894759 (E_RNA) where: Base-Base interactions energy: -60.650 where: short stacking energy: -38.280 Base-Backbone interact. energy: 1.635 local terms energy: -83.878970 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -7.102 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -577.891009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891009 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.000 local terms energy: -165.561888 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -566.345992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345992 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.002 local terms energy: -158.777358 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -543.017863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017863 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.344 local terms energy: -153.164799 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -560.710398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710398 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.574 local terms energy: -157.487332 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -544.857105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.857105 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.130 local terms energy: -151.991703 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -518.100618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.100618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100618 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.010 local terms energy: -130.496002 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -525.133304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133304 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.002 local terms energy: -146.649732 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -520.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199326 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.017 local terms energy: -149.240143 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -46.867 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -492.683390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.683390 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -136.100 Base-Backbone interact. energy: 0.970 local terms energy: -134.635398 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -44.575 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -127.388544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.388544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.388544 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.476 local terms energy: -79.916386 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -573.910410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.910410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910410 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -162.899787 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -563.363324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363324 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.606 local terms energy: -166.295139 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -51.129 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -545.008086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008086 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.006 local terms energy: -157.955777 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -543.841813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841813 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.050 local terms energy: -146.127292 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -540.039459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039459 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.590 local terms energy: -154.847992 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -519.476482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.476482 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.045 local terms energy: -142.139611 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -44.436 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -522.567209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567209 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.001 local terms energy: -141.571891 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -510.854033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854033 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.300 local terms energy: -138.211427 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -492.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870941 (E_RNA) where: Base-Base interactions energy: -351.430 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.163 local terms energy: -141.277781 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -131.326517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.326517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.326517 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -42.229 Base-Backbone interact. energy: -0.623 local terms energy: -80.858337 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -571.023263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023263 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.290 local terms energy: -159.492069 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -557.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463750 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.123 local terms energy: -151.950903 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.013 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -549.321501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321501 (E_RNA) where: Base-Base interactions energy: -399.900 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.005 local terms energy: -149.853015 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -547.592302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.592302 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -161.073 Base-Backbone interact. energy: 1.534 local terms energy: -155.006044 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -544.510085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.510085 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -153.030 Base-Backbone interact. energy: 1.535 local terms energy: -152.024263 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -523.841551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.841551 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.003 local terms energy: -138.530258 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -519.054707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054707 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -143.949 Base-Backbone interact. energy: 0.260 local terms energy: -135.744460 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -503.683303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.683303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683303 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.055 local terms energy: -138.543497 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -484.539723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.539723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.539723 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.274 local terms energy: -132.457756 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -147.163395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.163395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.163395 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -35.477 Base-Backbone interact. energy: -1.776 local terms energy: -69.876320 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -580.656768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.656768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656768 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.002 local terms energy: -167.292952 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -560.798030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798030 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.043 local terms energy: -147.619168 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -45.654 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -549.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104828 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.123 local terms energy: -149.583230 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -554.170899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170899 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.000 local terms energy: -154.931102 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -548.953506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.953506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.953506 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.315 local terms energy: -155.385285 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -521.299139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.299139 (E_RNA) where: Base-Base interactions energy: -385.699 where: short stacking energy: -151.104 Base-Backbone interact. energy: 1.681 local terms energy: -137.326159 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -533.915954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.915954 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.043 local terms energy: -150.249214 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -510.093147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.093147 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -138.939 Base-Backbone interact. energy: -1.008 local terms energy: -141.418228 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -500.403387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403387 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -143.125 Base-Backbone interact. energy: 0.006 local terms energy: -136.675605 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -47.930 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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -146.142383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.142383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.142383 (E_RNA) where: Base-Base interactions energy: -61.919 where: short stacking energy: -41.274 Base-Backbone interact. energy: -1.141 local terms energy: -83.756572 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -568.120116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120116 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.001 local terms energy: -156.733505 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -558.383256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.383256 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.023 local terms energy: -157.406607 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -555.886431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886431 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.314 local terms energy: -157.471408 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -534.772494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.772494 (E_RNA) where: Base-Base interactions energy: -380.097 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.001 local terms energy: -154.674982 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -533.913934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.913934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.913934 (E_RNA) where: Base-Base interactions energy: -383.523 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.089 local terms energy: -150.529359 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -515.556865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.556865 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.103 local terms energy: -135.692863 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -516.852401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852401 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.026 local terms energy: -142.890981 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -42.992 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -526.836054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.836054 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.241 local terms energy: -144.070137 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -501.230376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230376 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -138.050 Base-Backbone interact. energy: 0.403 local terms energy: -137.389719 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -123.750641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.750641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.750641 (E_RNA) where: Base-Base interactions energy: -36.631 where: short stacking energy: -32.153 Base-Backbone interact. energy: 0.599 local terms energy: -87.719581 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -569.398209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398209 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.005 local terms energy: -157.009170 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.567 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -558.559601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559601 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.001 local terms energy: -149.209518 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.292 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -561.249419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249419 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.006 local terms energy: -153.280944 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -536.819994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.819994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819994 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.002 local terms energy: -154.361137 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -537.610255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.610255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610255 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.314 local terms energy: -162.689337 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -538.946640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.946640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.946640 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.093 local terms energy: -158.197939 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -43.237 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -507.029651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.029651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029651 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.033 local terms energy: -132.302390 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -520.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904093 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.139 local terms energy: -145.761100 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -452.809701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.809701 (E_RNA) where: Base-Base interactions energy: -323.511 where: short stacking energy: -126.831 Base-Backbone interact. energy: 3.048 local terms energy: -132.345895 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -122.493268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.493268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.493268 (E_RNA) where: Base-Base interactions energy: -55.168 where: short stacking energy: -24.463 Base-Backbone interact. energy: 0.182 local terms energy: -67.507440 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: 12.956 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -578.437052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437052 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -168.598738 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -565.067735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067735 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.003 local terms energy: -156.600539 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -551.068553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068553 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.044 local terms energy: -152.622131 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -541.323395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323395 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.669 local terms energy: -154.599947 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -531.685187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.685187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.685187 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.000 local terms energy: -161.704374 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.767 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -540.032899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032899 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.003 local terms energy: -156.697554 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -536.718005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718005 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -151.438 Base-Backbone interact. energy: 0.347 local terms energy: -143.381612 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -513.941966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.941966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941966 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.245 local terms energy: -142.839091 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.379 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -474.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.862152 (E_RNA) where: Base-Base interactions energy: -357.320 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.275 local terms energy: -117.267883 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -134.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.215641 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -46.356 Base-Backbone interact. energy: -0.425 local terms energy: -86.157054 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -566.723080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723080 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.000 local terms energy: -163.836832 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -566.061419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.061419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061419 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.236 local terms energy: -159.612548 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -553.558587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.558587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558587 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.320 local terms energy: -158.382216 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -551.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860197 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.002 local terms energy: -157.843534 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -533.282040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.282040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282040 (E_RNA) where: Base-Base interactions energy: -380.124 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.010 local terms energy: -153.147800 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -46.704 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -546.864197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864197 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -159.355 Base-Backbone interact. energy: 0.391 local terms energy: -151.374422 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -513.181887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181887 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.001 local terms energy: -133.389739 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -44.713 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -515.935786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.935786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.935786 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -138.715 Base-Backbone interact. energy: 0.129 local terms energy: -135.490132 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -461.270509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.270509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.270509 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -130.366 Base-Backbone interact. energy: 2.802 local terms energy: -126.100626 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -121.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.997531 (E_RNA) where: Base-Base interactions energy: -47.441 where: short stacking energy: -42.049 Base-Backbone interact. energy: -1.253 local terms energy: -73.303378 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: 3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -575.356284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356284 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.034 local terms energy: -168.622545 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -562.521826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521826 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.002 local terms energy: -160.356521 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -548.639041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639041 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.266 local terms energy: -146.032651 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -538.917436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917436 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.293 local terms energy: -151.045036 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -546.909279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909279 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.007 local terms energy: -144.007175 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -528.240545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.240545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240545 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -154.155 Base-Backbone interact. energy: 2.372 local terms energy: -144.772469 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -533.305716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305716 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.661 local terms energy: -147.391766 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -511.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209605 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.012 local terms energy: -135.348989 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -473.901519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.901519 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -135.922 Base-Backbone interact. energy: 0.226 local terms energy: -128.183857 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.815 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -123.048114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.048114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.048114 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.409 local terms energy: -78.364630 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: 6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -569.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628399 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.325 local terms energy: -163.976243 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -565.203580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203580 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.013 local terms energy: -161.152751 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -554.098339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.098339 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.022 local terms energy: -155.244783 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -44.070 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: 355 Temperature: 1.050000 Total energy: -546.858542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858542 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.190 local terms energy: -158.797129 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -530.314620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314620 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.003 local terms energy: -141.071095 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -529.962725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.962725 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.041 local terms energy: -144.729870 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -508.144188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.144188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144188 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.008 local terms energy: -132.610429 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -504.175874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175874 (E_RNA) where: Base-Base interactions energy: -360.510 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.044 local terms energy: -143.620966 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -41.648 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -506.481913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.481913 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.033 local terms energy: -143.655421 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -128.323104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.323104 (E_RNA) where: Base-Base interactions energy: -51.142 where: short stacking energy: -37.978 Base-Backbone interact. energy: 0.918 local terms energy: -78.099459 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -564.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622635 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.000 local terms energy: -164.868528 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -47.083 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -558.016221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016221 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.838 local terms energy: -162.812951 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -557.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688363 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.012 local terms energy: -159.372100 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -46.920 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -549.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598943 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.001 local terms energy: -158.427185 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -536.303503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.303503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.303503 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.039 local terms energy: -150.546211 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -529.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.041761 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.008 local terms energy: -148.426414 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -500.732491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.732491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732491 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.101 local terms energy: -136.801052 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -519.813885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.813885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813885 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.249 local terms energy: -145.497859 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -509.152442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.152442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152442 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.002 local terms energy: -135.722280 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -127.259409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.259409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.259409 (E_RNA) where: Base-Base interactions energy: -45.954 where: short stacking energy: -30.440 Base-Backbone interact. energy: -0.279 local terms energy: -81.337447 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -569.267216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267216 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.793 local terms energy: -166.501117 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.843 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: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -555.462410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462410 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.042 local terms energy: -148.820419 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.237 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -551.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524588 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.416 local terms energy: -155.458484 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -551.618291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618291 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.006 local terms energy: -153.402573 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.347 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -521.015035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015035 (E_RNA) where: Base-Base interactions energy: -370.318 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.294 local terms energy: -150.402543 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -523.389462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.389462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389462 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.002 local terms energy: -140.495123 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -506.711395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711395 (E_RNA) where: Base-Base interactions energy: -362.603 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.036 local terms energy: -147.490562 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -499.252838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.252838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252838 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.056 local terms energy: -135.901605 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -499.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.819867 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.079 local terms energy: -133.853654 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -123.924556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.924556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.924556 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -43.508 Base-Backbone interact. energy: 1.386 local terms energy: -76.781361 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -4.662 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -572.580363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580363 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -154.252 Base-Backbone interact. energy: 0.543 local terms energy: -167.319953 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -561.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.633536 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -155.967 Base-Backbone interact. energy: 0.118 local terms energy: -158.385079 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.857 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -559.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340370 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.293 local terms energy: -154.512283 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -542.619940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.619940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619940 (E_RNA) where: Base-Base interactions energy: -385.351 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.010 local terms energy: -157.258311 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -540.831358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831358 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.001 local terms energy: -148.315893 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -537.307465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307465 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -151.950 Base-Backbone interact. energy: 0.890 local terms energy: -149.726670 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -518.120603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.120603 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.014 local terms energy: -123.940415 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -44.884 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -451.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.527629 (E_RNA) where: Base-Base interactions energy: -319.745 where: short stacking energy: -122.083 Base-Backbone interact. energy: -0.167 local terms energy: -131.615697 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -494.332863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.332863 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.028 local terms energy: -135.271565 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.920 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -137.786441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.786441 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.899 local terms energy: -91.772378 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -574.523908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523908 (E_RNA) where: Base-Base interactions energy: -407.765 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.001 local terms energy: -166.917343 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -559.613736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613736 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.002 local terms energy: -163.154309 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -556.824138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824138 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.049 local terms energy: -159.657825 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -547.714145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714145 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.142 local terms energy: -153.417355 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.184 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -542.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638068 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.011 local terms energy: -146.452700 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -531.280458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280458 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.283 local terms energy: -147.591727 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -530.802749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.802749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.802749 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.033 local terms energy: -152.131084 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -490.361975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.361975 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -137.908 Base-Backbone interact. energy: 0.242 local terms energy: -131.903625 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -414.376354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.376354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.376354 (E_RNA) where: Base-Base interactions energy: -297.251 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.102 local terms energy: -117.022953 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.216 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -125.768404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.768404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.768404 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.502 local terms energy: -88.003423 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -571.708348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708348 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.025 local terms energy: -159.858645 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.693 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -565.878956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878956 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.001 local terms energy: -164.572568 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -563.596332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596332 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.002 local terms energy: -163.238701 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -560.125029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125029 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.644 local terms energy: -154.751654 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -542.450794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450794 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.579 local terms energy: -157.891271 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -527.625911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625911 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.001 local terms energy: -147.729196 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -512.222391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222391 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.025 local terms energy: -147.133231 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -516.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464710 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.303 local terms energy: -143.208661 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -414.095098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.095098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.095098 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.113 local terms energy: -121.097946 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -130.786555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.786555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.786555 (E_RNA) where: Base-Base interactions energy: -43.732 where: short stacking energy: -28.134 Base-Backbone interact. energy: 2.851 local terms energy: -89.904724 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.179 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -568.505357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505357 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.424176 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -555.744277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.744277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744277 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.008 local terms energy: -154.339370 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -557.503839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503839 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.337 local terms energy: -154.097634 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -542.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.662863 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.001 local terms energy: -146.273175 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -46.528 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: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -537.560706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.560706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560706 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.001 local terms energy: -152.025570 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -534.261407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.261407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.261407 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.081 local terms energy: -158.736028 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -524.664835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664835 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.035 local terms energy: -142.231310 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -508.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473017 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.290 local terms energy: -142.169651 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -432.893071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.893071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.893071 (E_RNA) where: Base-Base interactions energy: -304.194 where: short stacking energy: -122.772 Base-Backbone interact. energy: -0.509 local terms energy: -128.189633 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -133.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.063347 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -35.103 Base-Backbone interact. energy: 1.271 local terms energy: -83.741159 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -553.736091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736091 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.002 local terms energy: -156.196425 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -46.044 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -571.362666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.362666 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.003 local terms energy: -164.489009 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -566.328926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328926 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.001 local terms energy: -168.035091 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -545.234490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.234490 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.005 local terms energy: -147.456723 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -44.190 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -532.993198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.993198 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.004 local terms energy: -156.688784 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.398 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -531.658664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658664 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.232 local terms energy: -155.244132 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -514.323387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323387 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.054 local terms energy: -138.756364 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -45.127 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -514.609395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609395 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -148.856 Base-Backbone interact. energy: -1.243 local terms energy: -143.646957 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -444.461046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.461046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.461046 (E_RNA) where: Base-Base interactions energy: -310.102 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.462 local terms energy: -133.896919 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -129.106375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.106375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.106375 (E_RNA) where: Base-Base interactions energy: -44.535 where: short stacking energy: -38.947 Base-Backbone interact. energy: 1.894 local terms energy: -86.465796 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: 4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -572.532546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532546 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.003 local terms energy: -165.906515 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -579.146542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.146542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146542 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.002 local terms energy: -168.022685 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.035 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: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -559.808191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.808191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808191 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.003 local terms energy: -162.425506 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -551.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108087 (E_RNA) where: Base-Base interactions energy: -396.692 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.004 local terms energy: -155.684353 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -530.613884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613884 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.365 local terms energy: -144.287191 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -539.446569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446569 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.005 local terms energy: -144.320931 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.552 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -515.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.781072 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -145.910 Base-Backbone interact. energy: 0.345 local terms energy: -142.372489 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -514.997786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.997786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997786 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.007 local terms energy: -152.756401 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -461.048853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.048853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.048853 (E_RNA) where: Base-Base interactions energy: -322.380 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.411 local terms energy: -139.400425 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -181.083285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.083285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.083285 (E_RNA) where: Base-Base interactions energy: -96.353 where: short stacking energy: -38.929 Base-Backbone interact. energy: 0.192 local terms energy: -84.922348 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.430 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -577.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791469 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.000 local terms energy: -170.948412 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -52.207 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -559.391889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391889 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.003 local terms energy: -156.431684 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -543.862034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862034 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.004 local terms energy: -145.045285 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -559.790785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790785 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.205779 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -541.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955202 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.010 local terms energy: -153.643886 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -523.387595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.387595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387595 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.020132 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -522.194533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.194533 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.094 local terms energy: -143.785719 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -44.594 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -526.298136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.298136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.298136 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.575 local terms energy: -147.007137 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -457.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.459937 (E_RNA) where: Base-Base interactions energy: -334.263 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.221 local terms energy: -122.975728 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -41.506 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -182.596735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.596735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.596735 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -57.038 Base-Backbone interact. energy: -0.411 local terms energy: -73.595371 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -572.763505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763505 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.280 local terms energy: -154.061530 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -568.190078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190078 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.012 local terms energy: -158.919533 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -545.865872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865872 (E_RNA) where: Base-Base interactions energy: -396.752 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.001 local terms energy: -149.112680 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -546.553087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553087 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.003 local terms energy: -149.672511 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.617 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.678667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678667 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.018 local terms energy: -153.872835 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -509.881554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.881554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881554 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.120 local terms energy: -147.161629 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -531.249515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.249515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249515 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.017 local terms energy: -140.399069 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -507.677590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677590 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.046 local terms energy: -131.067584 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -460.067726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.067726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.067726 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -127.995 Base-Backbone interact. energy: 1.497 local terms energy: -132.476397 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -149.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.482732 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.890 local terms energy: -85.765932 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -572.418610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418610 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -169.664488 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -560.927558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927558 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.002 local terms energy: -154.750662 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -560.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736429 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.240 local terms energy: -157.157301 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.174 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -551.255974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255974 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.301 local terms energy: -163.188065 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -511.223997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.223997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.223997 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.332 local terms energy: -143.305027 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -40.706 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -530.587128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587128 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.009 local terms energy: -141.048122 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.527 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -530.414718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.414718 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.037 local terms energy: -150.092152 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -506.511421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.511421 (E_RNA) where: Base-Base interactions energy: -368.551 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.221 local terms energy: -137.739865 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -467.896167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.896167 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.027 local terms energy: -130.576312 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -125.615685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.615685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.615685 (E_RNA) where: Base-Base interactions energy: -43.472 where: short stacking energy: -32.889 Base-Backbone interact. energy: -0.168 local terms energy: -82.786432 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -567.858036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858036 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.009 local terms energy: -164.400910 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -552.745752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745752 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.013 local terms energy: -155.280873 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -555.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473730 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.007 local terms energy: -161.733221 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -549.389517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389517 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.003 local terms energy: -158.868768 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -528.436415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436415 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.147 local terms energy: -129.553280 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -534.229648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229648 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.002 local terms energy: -144.121555 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -527.176453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.176453 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.485 local terms energy: -148.808115 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -496.450924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450924 (E_RNA) where: Base-Base interactions energy: -363.911 where: short stacking energy: -138.247 Base-Backbone interact. energy: 0.572 local terms energy: -133.111888 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -493.500403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.500403 (E_RNA) where: Base-Base interactions energy: -366.628 where: short stacking energy: -142.082 Base-Backbone interact. energy: 0.018 local terms energy: -126.890757 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.396 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -133.722469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.722469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.722469 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.839 local terms energy: -93.131259 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: 4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -566.229525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229525 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.095 local terms energy: -160.005506 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -556.774025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774025 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.003 local terms energy: -145.124674 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -552.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755655 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.289 local terms energy: -153.415188 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -550.243403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243403 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.000 local terms energy: -160.317388 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.146 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -542.611153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611153 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.002 local terms energy: -152.725726 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -523.639167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639167 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.077 local terms energy: -142.438956 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -513.044664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.044664 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.001 local terms energy: -133.170620 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -508.349158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.349158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349158 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.009 local terms energy: -152.093132 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -475.032735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.032735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.032735 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -137.973 Base-Backbone interact. energy: 0.776 local terms energy: -122.154630 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -137.526104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.526104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.526104 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.373 local terms energy: -85.325669 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -567.372735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.372735 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.011 local terms energy: -162.293319 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -558.843712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843712 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.135 local terms energy: -158.596697 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -559.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260014 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.124 local terms energy: -166.381760 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -547.585873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585873 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -159.301 Base-Backbone interact. energy: 0.309 local terms energy: -157.081068 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -550.121209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121209 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.070 local terms energy: -153.131864 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -540.606468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.606468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606468 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.001 local terms energy: -146.219823 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -529.230268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.230268 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.001 local terms energy: -142.500524 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -42.143 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -472.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.305896 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.817 local terms energy: -135.913183 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -472.307933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.307933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.307933 (E_RNA) where: Base-Base interactions energy: -342.587 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.228 local terms energy: -129.600620 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -131.492850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.492850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.492850 (E_RNA) where: Base-Base interactions energy: -39.988 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.520 local terms energy: -90.985005 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: 3.928 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -577.219968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219968 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.006 local terms energy: -164.368802 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -571.992916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992916 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.156 local terms energy: -159.534297 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -557.012561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012561 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.003 local terms energy: -148.868367 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -546.149107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149107 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.010 local terms energy: -161.869751 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -538.015943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015943 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.001 local terms energy: -143.379309 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -529.521567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.521567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.521567 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.314 local terms energy: -154.813482 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -508.770154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.770154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.770154 (E_RNA) where: Base-Base interactions energy: -368.563 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.004 local terms energy: -140.203270 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -509.624320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624320 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.223 local terms energy: -139.341403 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -489.433253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.433253 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.265 local terms energy: -132.887998 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -131.470922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.470922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.470922 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -41.005 Base-Backbone interact. energy: 1.454 local terms energy: -70.561275 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -570.758552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758552 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.006 local terms energy: -160.986631 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.703 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -562.546295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546295 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.641 local terms energy: -154.539816 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -558.560505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560505 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.001 local terms energy: -152.718601 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -542.484310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484310 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.003 local terms energy: -161.972332 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -545.310018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310018 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -153.061 Base-Backbone interact. energy: 0.787 local terms energy: -155.738474 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -530.677384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677384 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.002 local terms energy: -148.046475 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.196 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -528.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463169 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.172 local terms energy: -155.703009 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -46.156 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -511.996901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996901 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.001 local terms energy: -132.391936 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -512.913867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.913867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.913867 (E_RNA) where: Base-Base interactions energy: -362.517 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.026 local terms energy: -153.131502 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -126.978474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.978474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.978474 (E_RNA) where: Base-Base interactions energy: -44.138 where: short stacking energy: -31.233 Base-Backbone interact. energy: 0.034 local terms energy: -82.874500 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -568.800743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800743 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -164.543948 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.608 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -565.091662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.091662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091662 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.035 local terms energy: -162.845908 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -555.585637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585637 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.001 local terms energy: -152.911069 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.710 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: 372 Temperature: 1.050000 Total energy: -545.260703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.260703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260703 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.001 local terms energy: -158.441659 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -46.634 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -544.312757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.312757 (E_RNA) where: Base-Base interactions energy: -390.309 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.259 local terms energy: -153.744673 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -45.626 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -526.029653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.029653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.029653 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.219 local terms energy: -137.964884 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -524.504541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.504541 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -145.256 Base-Backbone interact. energy: 0.479 local terms energy: -144.850325 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -522.693036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.693036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693036 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.004 local terms energy: -147.628553 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -482.646733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.646733 (E_RNA) where: Base-Base interactions energy: -351.766 where: short stacking energy: -136.110 Base-Backbone interact. energy: 2.168 local terms energy: -134.307372 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -142.165921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.165921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.165921 (E_RNA) where: Base-Base interactions energy: -59.050 where: short stacking energy: -39.320 Base-Backbone interact. energy: -0.482 local terms energy: -82.633808 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -575.488622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488622 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.002 local terms energy: -162.003617 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -571.402300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402300 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -164.918 Base-Backbone interact. energy: 0.050 local terms energy: -167.053947 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -549.933673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933673 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.015 local terms energy: -156.192618 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.252378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252378 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.008 local terms energy: -151.428370 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.095192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095192 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.241 local terms energy: -148.422781 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -44.948 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -526.279120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.279120 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -143.854 Base-Backbone interact. energy: 0.155 local terms energy: -145.518341 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -522.689312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.689312 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.157 local terms energy: -145.168713 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -488.286659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.286659 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.706 local terms energy: -135.864520 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -483.075384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.075384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.075384 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.124 local terms energy: -135.647973 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -122.565971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.565971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.565971 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -41.621 Base-Backbone interact. energy: 0.386 local terms energy: -65.173545 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: 7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -573.762853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762853 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.045 local terms energy: -157.518202 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -567.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439369 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.314 local terms energy: -163.783768 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -555.675682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675682 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.045 local terms energy: -161.144213 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -540.194352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.194352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194352 (E_RNA) where: Base-Base interactions energy: -393.285 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.030 local terms energy: -146.984524 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -541.735264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735264 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.005 local terms energy: -159.094952 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -529.973370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973370 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -148.358 Base-Backbone interact. energy: 1.165 local terms energy: -150.110031 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -517.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.177528 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.002 local terms energy: -146.305147 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -44.044 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -471.967492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967492 (E_RNA) where: Base-Base interactions energy: -323.945 where: short stacking energy: -123.713 Base-Backbone interact. energy: -0.193 local terms energy: -147.992375 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -488.255494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.255494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.255494 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -140.500 Base-Backbone interact. energy: 0.728 local terms energy: -128.865063 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -132.087211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.087211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.087211 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -30.718 Base-Backbone interact. energy: 0.106 local terms energy: -89.826018 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: 5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -571.274598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274598 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.001 local terms energy: -160.641745 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -568.507323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507323 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.003 local terms energy: -160.123178 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -566.485346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485346 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.002 local terms energy: -154.276271 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.506 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -535.769235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.769235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769235 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.406 local terms energy: -149.284369 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.188319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188319 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.782236 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -528.948502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.948502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948502 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.097 local terms energy: -149.492171 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -508.218438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.218438 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -141.056 Base-Backbone interact. energy: 1.579 local terms energy: -133.091387 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -470.704396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.704396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.704396 (E_RNA) where: Base-Base interactions energy: -340.461 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.137 local terms energy: -130.106147 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -417.511924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.511924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.511924 (E_RNA) where: Base-Base interactions energy: -284.413 where: short stacking energy: -117.765 Base-Backbone interact. energy: -1.519 local terms energy: -131.580515 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -127.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.761829 (E_RNA) where: Base-Base interactions energy: -42.690 where: short stacking energy: -23.345 Base-Backbone interact. energy: 1.481 local terms energy: -86.552970 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: 10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -572.163109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163109 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.001 local terms energy: -168.273241 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -563.026199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026199 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.041 local terms energy: -162.861163 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -545.619696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619696 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.019 local terms energy: -149.420877 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -541.134549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134549 (E_RNA) where: Base-Base interactions energy: -385.773 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.003 local terms energy: -155.358486 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -525.986711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.986711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.986711 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.005 local terms energy: -140.089918 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -529.889742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.889742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889742 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.001 local terms energy: -144.087142 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -498.072047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072047 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.086 local terms energy: -138.844023 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -498.445797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.445797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.445797 (E_RNA) where: Base-Base interactions energy: -359.922 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.073 local terms energy: -138.450302 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -441.029923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.029923 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.330 local terms energy: -133.886772 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -138.308677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.308677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.308677 (E_RNA) where: Base-Base interactions energy: -59.707 where: short stacking energy: -47.572 Base-Backbone interact. energy: -0.304 local terms energy: -78.297944 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -576.054537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054537 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.006 local terms energy: -166.759442 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -51.074 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -560.409287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409287 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.009 local terms energy: -165.199655 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -545.637834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637834 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.205 local terms energy: -153.179965 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -44.289 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -544.270745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270745 (E_RNA) where: Base-Base interactions energy: -391.422 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.257 local terms energy: -152.592285 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -548.950040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.950040 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.017 local terms energy: -159.267972 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -46.835 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: 377 Temperature: 1.150000 Total energy: -523.126603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.126603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126603 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -145.737 Base-Backbone interact. energy: 0.009 local terms energy: -145.871460 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -505.457015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.457015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457015 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.233 local terms energy: -141.435747 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -503.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155017 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.219 local terms energy: -132.675383 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -491.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360247 (E_RNA) where: Base-Base interactions energy: -361.057 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.480 local terms energy: -130.109176 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -138.787683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.787683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.787683 (E_RNA) where: Base-Base interactions energy: -67.395 where: short stacking energy: -38.135 Base-Backbone interact. energy: 0.882 local terms energy: -72.274634 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -569.754078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754078 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.377 local terms energy: -160.206137 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -562.825923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.825923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.825923 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.003 local terms energy: -162.284604 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -43.426 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: 378 Temperature: 1.000000 Total energy: -544.431776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431776 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.218 local terms energy: -150.134399 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -531.150961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150961 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.169 local terms energy: -135.817705 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -541.417528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417528 (E_RNA) where: Base-Base interactions energy: -391.954 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.002 local terms energy: -149.462330 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -538.526583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526583 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.001 local terms energy: -152.301707 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -507.839620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.839620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.839620 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.042 local terms energy: -146.001092 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -504.192980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.192980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192980 (E_RNA) where: Base-Base interactions energy: -360.805 where: short stacking energy: -136.918 Base-Backbone interact. energy: 2.401 local terms energy: -145.842927 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -501.128748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.128748 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.043 local terms energy: -142.125868 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -131.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.605608 (E_RNA) where: Base-Base interactions energy: -46.014 where: short stacking energy: -36.309 Base-Backbone interact. energy: -1.009 local terms energy: -84.582633 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -559.272386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272386 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -156.067339 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -561.063498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063498 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.002 local terms energy: -158.746875 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.945 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -545.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579243 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.002 local terms energy: -147.836438 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -560.319947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.319947 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.001 local terms energy: -165.434914 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -532.461887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.461887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461887 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.018 local terms energy: -145.489448 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -540.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483408 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -153.211 Base-Backbone interact. energy: 2.181 local terms energy: -152.995559 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -516.860910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.860910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.860910 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.071 local terms energy: -144.180203 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -44.395 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -490.314479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.314479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314479 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.554 local terms energy: -127.729299 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -510.645141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.645141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645141 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.414 local terms energy: -134.761808 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -138.473187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.473187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.473187 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -49.825 Base-Backbone interact. energy: -0.233 local terms energy: -80.193230 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -568.523655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523655 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.036 local terms energy: -163.874570 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.446 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -564.882935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882935 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.001 local terms energy: -147.882388 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -566.377656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377656 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.001 local terms energy: -171.208682 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -542.118611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118611 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.289 local terms energy: -153.914907 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -549.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.260129 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.000 local terms energy: -157.864763 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -511.285716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.285716 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.580 local terms energy: -138.742781 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -514.355263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355263 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.640 local terms energy: -140.065406 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -509.100879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.100879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.100879 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.072 local terms energy: -143.339579 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -498.146830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.146830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.146830 (E_RNA) where: Base-Base interactions energy: -363.435 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.003 local terms energy: -134.708229 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -125.896260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.896260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.896260 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -40.153 Base-Backbone interact. energy: 1.346 local terms energy: -77.097843 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: 8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -569.735577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735577 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.005 local terms energy: -162.945612 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -560.481426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481426 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -161.269 Base-Backbone interact. energy: 0.642 local terms energy: -160.901183 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -570.940319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940319 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.290 local terms energy: -165.406365 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -548.808335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808335 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.123 local terms energy: -144.832469 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -546.641798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641798 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.634 local terms energy: -149.628856 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.852367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852367 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.423 local terms energy: -144.603235 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -497.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.994127 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -124.942 Base-Backbone interact. energy: -0.027 local terms energy: -140.162429 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -507.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868853 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.007 local terms energy: -137.132265 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -494.471450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.471450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.471450 (E_RNA) where: Base-Base interactions energy: -360.959 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.253 local terms energy: -133.259570 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -41.797 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: 381 Temperature: 1.350000 Total energy: -124.457081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.457081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.457081 (E_RNA) where: Base-Base interactions energy: -50.491 where: short stacking energy: -44.976 Base-Backbone interact. energy: 0.125 local terms energy: -74.090231 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -572.046099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046099 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.123 local terms energy: -160.518379 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -569.506149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.506149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506149 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.683 local terms energy: -161.675420 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -556.298482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298482 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.080 local terms energy: -160.211234 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -551.829306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829306 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.006 local terms energy: -159.968335 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -545.711355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711355 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.489 local terms energy: -152.439224 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -550.692470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692470 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.243 local terms energy: -157.292110 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -530.296507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.296507 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.087 local terms energy: -157.827116 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -520.728673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.728673 (E_RNA) where: Base-Base interactions energy: -377.235 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.100 local terms energy: -143.393823 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -498.820588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.820588 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.069 local terms energy: -120.558466 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -40.470 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -127.647647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.647647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.647647 (E_RNA) where: Base-Base interactions energy: -48.397 where: short stacking energy: -34.208 Base-Backbone interact. energy: -0.432 local terms energy: -81.141144 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -564.015399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.015399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015399 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.002 local terms energy: -162.794515 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.890 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -571.834726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834726 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.588 local terms energy: -159.263641 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -557.129113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129113 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.004 local terms energy: -153.761513 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -540.758435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758435 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.003 local terms energy: -151.174699 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -538.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563139 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.003 local terms energy: -158.057919 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.399 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -543.037312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.037312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037312 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.242 local terms energy: -157.478021 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -523.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577353 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.012 local terms energy: -148.290639 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -493.391670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.391670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.391670 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.105 local terms energy: -118.744757 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -38.189 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -503.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.988383 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.003 local terms energy: -134.038589 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -120.749139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.749139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.749139 (E_RNA) where: Base-Base interactions energy: -36.553 where: short stacking energy: -25.599 Base-Backbone interact. energy: 0.376 local terms energy: -84.572585 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -570.904786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904786 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.461 local terms energy: -164.777872 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -560.409854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409854 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.018 local terms energy: -152.678812 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -50.672 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -556.840123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.840123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.840123 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.002 local terms energy: -162.591202 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -542.661411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.661411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661411 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.005 local terms energy: -157.474168 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -539.008570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.008570 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.004 local terms energy: -151.693335 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -521.672460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672460 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.009 local terms energy: -136.784216 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -488.315585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.315585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.315585 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -130.787 Base-Backbone interact. energy: -0.655 local terms energy: -133.137807 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.718 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: 384 Temperature: 1.250000 Total energy: -512.980343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.980343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.980343 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.173 local terms energy: -140.205308 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -41.273 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -481.912867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.912867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.912867 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -128.769 Base-Backbone interact. energy: 1.852 local terms energy: -133.992575 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -41.223 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -148.231289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.231289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.231289 (E_RNA) where: Base-Base interactions energy: -67.887 where: short stacking energy: -37.817 Base-Backbone interact. energy: 1.606 local terms energy: -81.950651 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: 6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -577.207663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207663 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -168.624914 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -562.759698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759698 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.326 local terms energy: -157.314269 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -555.896077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896077 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.010 local terms energy: -147.078762 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -563.381339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381339 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.259 local terms energy: -165.317937 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -540.615988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.615988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.615988 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.094 local terms energy: -141.749204 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -537.980991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.980991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980991 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.002 local terms energy: -158.765953 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -484.553941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.553941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.553941 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.395 local terms energy: -136.475858 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -39.894 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: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -507.477627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.477627 (E_RNA) where: Base-Base interactions energy: -369.005 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.014 local terms energy: -138.458256 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -504.955964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.955964 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -133.936 Base-Backbone interact. energy: -0.196 local terms energy: -141.655625 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.734 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -131.426919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.426919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.426919 (E_RNA) where: Base-Base interactions energy: -45.681 where: short stacking energy: -45.009 Base-Backbone interact. energy: 0.010 local terms energy: -85.755342 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -570.781721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.781721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.781721 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.001 local terms energy: -163.470426 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.313 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -568.469238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469238 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.003 local terms energy: -160.079775 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -553.205261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205261 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.002 local terms energy: -159.554463 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -556.433082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433082 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.366 local terms energy: -159.900874 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -541.304297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304297 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.033 local terms energy: -142.138690 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -522.199821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199821 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.022 local terms energy: -153.582341 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -45.846 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -506.243197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.243197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243197 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.709 local terms energy: -149.046200 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -488.598698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.598698 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -134.864 Base-Backbone interact. energy: 0.884 local terms energy: -138.591408 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -489.978942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.978942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.978942 (E_RNA) where: Base-Base interactions energy: -361.074 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.788 local terms energy: -128.116856 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -131.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.026499 (E_RNA) where: Base-Base interactions energy: -55.043 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.168 local terms energy: -75.815593 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: 1.091 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -564.805642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805642 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.028 local terms energy: -162.048872 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -576.456847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456847 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -164.962927 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -551.671427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671427 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.585017 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -544.332133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332133 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.294 local terms energy: -151.925251 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -540.610430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610430 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.003 local terms energy: -152.189253 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -525.784819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784819 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.008 local terms energy: -140.130304 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -506.975575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975575 (E_RNA) where: Base-Base interactions energy: -379.044 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.087 local terms energy: -127.844210 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -499.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.409130 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.536 local terms energy: -131.362987 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -41.439 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -465.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.800146 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.160 local terms energy: -126.650400 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -142.048631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.048631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.048631 (E_RNA) where: Base-Base interactions energy: -57.131 where: short stacking energy: -44.501 Base-Backbone interact. energy: 0.068 local terms energy: -85.035491 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -570.207366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.207366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207366 (E_RNA) where: Base-Base interactions energy: -399.511 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -170.695768 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -563.621926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621926 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.002 local terms energy: -158.443357 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.620 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -561.661404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661404 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.632 local terms energy: -155.728224 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -47.610 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -540.435809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435809 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.003 local terms energy: -144.820226 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -548.940807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940807 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.880 local terms energy: -158.787716 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.236 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -521.006287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.006287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.006287 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.035 local terms energy: -138.422444 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -490.239663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.239663 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.060 local terms energy: -128.843719 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -509.048202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.048202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048202 (E_RNA) where: Base-Base interactions energy: -378.331 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.012 local terms energy: -130.705075 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -465.621027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.621027 (E_RNA) where: Base-Base interactions energy: -343.694 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.168 local terms energy: -121.759939 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -168.536694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.536694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.536694 (E_RNA) where: Base-Base interactions energy: -84.750 where: short stacking energy: -38.136 Base-Backbone interact. energy: -0.683 local terms energy: -83.103190 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -575.678301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678301 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.165 local terms energy: -170.832945 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -570.364261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364261 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.004 local terms energy: -166.627993 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.853 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -564.248338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248338 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.644385 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.829593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829593 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.418 local terms energy: -156.659484 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.100 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -536.576960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576960 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.084196 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -46.822 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -495.684079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684079 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -133.105 Base-Backbone interact. energy: 0.546 local terms energy: -146.996724 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -524.027146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.027146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027146 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.435 local terms energy: -142.832184 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -40.857 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -512.366133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366133 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.039 local terms energy: -137.179929 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -513.440863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440863 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.013 local terms energy: -136.986866 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -132.600301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.600301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.600301 (E_RNA) where: Base-Base interactions energy: -45.014 where: short stacking energy: -34.186 Base-Backbone interact. energy: 0.411 local terms energy: -87.996952 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: 7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -571.506809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506809 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.005 local terms energy: -165.821556 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -568.519668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519668 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.421 local terms energy: -169.891688 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -551.679903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.679903 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.001 local terms energy: -151.129299 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -558.852252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.852252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852252 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.069 local terms energy: -154.034066 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.928 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -536.598069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.598069 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.514 local terms energy: -149.915671 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -491.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.531032 (E_RNA) where: Base-Base interactions energy: -351.733 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.103 local terms energy: -139.695267 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -39.682 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -512.853414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.853414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853414 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.018 local terms energy: -139.159230 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -521.632927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.632927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632927 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.614 local terms energy: -143.781194 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -478.297548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.297548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.297548 (E_RNA) where: Base-Base interactions energy: -353.888 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.279 local terms energy: -124.131331 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -116.559250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.559250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.559250 (E_RNA) where: Base-Base interactions energy: -36.883 where: short stacking energy: -23.841 Base-Backbone interact. energy: -0.264 local terms energy: -82.947693 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -576.026538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026538 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.001 local terms energy: -157.057772 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -570.785342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785342 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.025 local terms energy: -166.470843 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -542.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067581 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.008 local terms energy: -154.998575 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -543.571477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571477 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.001 local terms energy: -152.399053 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -551.765151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.765151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765151 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.131 local terms energy: -154.549896 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -528.582717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.582717 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.168 local terms energy: -132.431101 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.114 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -506.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.495522 (E_RNA) where: Base-Base interactions energy: -368.073 where: short stacking energy: -133.305 Base-Backbone interact. energy: 0.210 local terms energy: -138.632154 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -513.332078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.332078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.332078 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -147.370 Base-Backbone interact. energy: -1.083 local terms energy: -135.904094 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -45.021 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -482.204293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.204293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204293 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.094 local terms energy: -120.513718 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -37.559 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -121.902303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.902303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.902303 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -38.937 Base-Backbone interact. energy: 0.667 local terms energy: -74.384407 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -570.994807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994807 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.625 local terms energy: -165.667541 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.115 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -565.846558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846558 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.003 local terms energy: -159.267324 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -556.774113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774113 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.002 local terms energy: -160.366449 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -544.239967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.239967 (E_RNA) where: Base-Base interactions energy: -390.393 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.172 local terms energy: -153.967685 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -533.916009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.916009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916009 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.010 local terms energy: -148.449227 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.050 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -540.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842131 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.800 local terms energy: -156.990406 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -522.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995884 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.044 local terms energy: -147.686092 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -489.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539582 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.136 local terms energy: -125.497424 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -498.700112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.700112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.700112 (E_RNA) where: Base-Base interactions energy: -364.868 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.018 local terms energy: -133.814540 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -122.086582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.086582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.086582 (E_RNA) where: Base-Base interactions energy: -42.656 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.626 local terms energy: -78.804795 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -1.701 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -571.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913096 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.018 local terms energy: -165.228010 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -568.264106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264106 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -165.393419 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -558.989656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.989656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989656 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.007 local terms energy: -149.517558 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -557.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587297 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.006 local terms energy: -158.203292 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.623 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -532.710747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710747 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.001 local terms energy: -139.794856 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -527.864438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.864438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864438 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -150.409 Base-Backbone interact. energy: 2.860 local terms energy: -135.882234 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -528.762123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762123 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.013 local terms energy: -141.481436 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.711 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -511.071021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.071021 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.009 local terms energy: -131.711614 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -42.545 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -499.925033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.925033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.925033 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.452 local terms energy: -129.970997 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -44.216 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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -122.849529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.849529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.849529 (E_RNA) where: Base-Base interactions energy: -49.918 where: short stacking energy: -21.982 Base-Backbone interact. energy: -0.752 local terms energy: -72.179516 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 2.494 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -568.867379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867379 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.421 local terms energy: -164.461564 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -563.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466767 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.107347 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -557.819099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819099 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -163.066372 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -49.031 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -556.389618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389618 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.003 local terms energy: -158.599965 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -535.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777433 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.223 local terms energy: -151.281015 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -527.125608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.125608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125608 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.148 local terms energy: -139.998227 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -511.493153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493153 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.016 local terms energy: -137.026035 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.733 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: 394 Temperature: 1.250000 Total energy: -502.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662020 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.567 local terms energy: -128.177907 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -42.311 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -500.822002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.822002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822002 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -139.109 Base-Backbone interact. energy: 1.665 local terms energy: -139.953188 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -138.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.529633 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -29.265 Base-Backbone interact. energy: -1.170 local terms energy: -77.177235 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -571.689590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689590 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.002 local terms energy: -162.085702 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -562.501101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501101 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.006 local terms energy: -163.898636 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -553.798749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798749 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.003 local terms energy: -149.705443 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -544.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051643 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.009 local terms energy: -155.614395 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -551.568447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568447 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.005 local terms energy: -155.411176 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -516.458990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.458990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458990 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -141.353 Base-Backbone interact. energy: -0.003 local terms energy: -143.266836 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -511.096577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.096577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096577 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -136.913 Base-Backbone interact. energy: 2.735 local terms energy: -140.585595 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -503.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291666 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.085 local terms energy: -124.019493 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -496.832352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.832352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.832352 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.125 local terms energy: -125.502749 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -47.857 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -123.143192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.143192 (E_RNA) where: Base-Base interactions energy: -40.720 where: short stacking energy: -36.188 Base-Backbone interact. energy: 1.410 local terms energy: -83.833051 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 6.074 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -573.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858158 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.001 local terms energy: -168.484635 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -556.532953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532953 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.041 local terms energy: -154.900689 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -46.977 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -552.867743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867743 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.005 local terms energy: -152.517013 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -540.578142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.578142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578142 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.244 local terms energy: -158.632369 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -45.915 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -527.399853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.399853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399853 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.005 local terms energy: -143.375115 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -46.186 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -529.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.410247 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -153.313 Base-Backbone interact. energy: 0.753 local terms energy: -143.808560 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -503.014100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.014100 (E_RNA) where: Base-Base interactions energy: -369.101 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.028 local terms energy: -133.884938 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -482.650582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.650582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.650582 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.088 local terms energy: -131.367565 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -501.984287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.984287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.984287 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -139.147 Base-Backbone interact. energy: -1.030 local terms energy: -137.996255 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -126.717942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.717942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.717942 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -32.531 Base-Backbone interact. energy: 1.052 local terms energy: -88.314718 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -572.008850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008850 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.159586 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -560.509116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509116 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.436 local terms energy: -155.096273 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -547.568821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568821 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.048 local terms energy: -147.916312 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -544.076677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.076677 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.039 local terms energy: -149.012415 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -44.635 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -543.670753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670753 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.002 local terms energy: -150.050873 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -534.585070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585070 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.005 local terms energy: -143.003258 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -509.093032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.093032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.093032 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -141.191 Base-Backbone interact. energy: 2.068 local terms energy: -136.943228 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -509.460817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.460817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460817 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.001 local terms energy: -142.132681 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -489.980748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.980748 (E_RNA) where: Base-Base interactions energy: -347.555 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.334 local terms energy: -142.091596 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -44.004 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -139.521710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.521710 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -39.444 Base-Backbone interact. energy: -0.635 local terms energy: -71.850732 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: 8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -560.602796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602796 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.618 local terms energy: -157.009653 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -561.488986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.488986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488986 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.010 local terms energy: -155.160715 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.628 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -535.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969643 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.011 local terms energy: -148.838062 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -552.842219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.842219 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.071 local terms energy: -158.557006 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -536.617295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617295 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.123 local terms energy: -156.976392 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -44.822 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -539.667009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667009 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.011 local terms energy: -150.627317 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -519.028279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.028279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028279 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.011 local terms energy: -132.488796 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -489.703364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703364 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.380 local terms energy: -122.251644 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -454.215344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.215344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.215344 (E_RNA) where: Base-Base interactions energy: -321.703 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.192 local terms energy: -132.320105 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -121.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.961406 (E_RNA) where: Base-Base interactions energy: -53.905 where: short stacking energy: -21.682 Base-Backbone interact. energy: -0.509 local terms energy: -67.547627 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -1.685 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -566.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273479 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.006 local terms energy: -163.168085 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -561.281767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.281767 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.126 local terms energy: -155.298171 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -547.974675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.974675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974675 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.709 local terms energy: -159.850399 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -545.844460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844460 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.001 local terms energy: -151.749035 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -539.377146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.377146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.377146 (E_RNA) where: Base-Base interactions energy: -380.997 where: short stacking energy: -147.531 Base-Backbone interact. energy: 0.863 local terms energy: -159.243053 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -534.441499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.441499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.441499 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.009 local terms energy: -150.197072 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.659 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: 399 Temperature: 1.200000 Total energy: -513.563585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.563585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563585 (E_RNA) where: Base-Base interactions energy: -375.934 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.006 local terms energy: -137.623239 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -40.906 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: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -500.453846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.453846 (E_RNA) where: Base-Base interactions energy: -354.974 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.169 local terms energy: -145.311458 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -472.333289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.333289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.333289 (E_RNA) where: Base-Base interactions energy: -347.953 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.140 local terms energy: -124.240867 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -38.559 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -128.346736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.346736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.346736 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.396 local terms energy: -79.670240 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -6.071 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -573.375276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375276 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.087 local terms energy: -162.042781 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -568.825365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825365 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.042 local terms energy: -159.161035 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -531.336208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336208 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.171 local terms energy: -139.290726 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -541.953069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953069 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.462 local terms energy: -150.641925 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -43.593 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -545.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.475502 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.002 local terms energy: -160.517373 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -541.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.588112 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.001 local terms energy: -147.037818 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -519.976026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.976026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976026 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.089 local terms energy: -136.427336 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -483.317264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317264 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.069 local terms energy: -129.679241 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -479.530170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.530170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.530170 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.242 local terms energy: -132.706135 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -41.455 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -140.962841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.962841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.962841 (E_RNA) where: Base-Base interactions energy: -40.387 where: short stacking energy: -33.677 Base-Backbone interact. energy: 0.043 local terms energy: -100.617909 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -569.185116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185116 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.005 local terms energy: -159.398650 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -568.901634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901634 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.040 local terms energy: -158.496682 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.697 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -535.342002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342002 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.269 local terms energy: -138.189772 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -555.980786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.980786 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.001 local terms energy: -147.221922 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -541.617940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617940 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.001 local terms energy: -149.722080 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -537.102000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102000 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.401 local terms energy: -153.067069 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.775 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -527.251931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251931 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -147.123 Base-Backbone interact. energy: 0.495 local terms energy: -144.071224 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -479.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.977706 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.055 local terms energy: -123.079516 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -471.329446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.329446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.329446 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.359 local terms energy: -130.497975 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -128.106426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.106426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.106426 (E_RNA) where: Base-Base interactions energy: -52.910 where: short stacking energy: -38.657 Base-Backbone interact. energy: -1.002 local terms energy: -78.028406 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -573.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514644 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.002 local terms energy: -162.817641 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.986 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -566.302994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302994 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.554159 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -552.629517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629517 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.005 local terms energy: -155.361853 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -557.978005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978005 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.003 local terms energy: -165.302064 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -550.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105159 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.044 local terms energy: -149.614446 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -538.457572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.457572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.457572 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.212 local terms energy: -158.128298 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.903 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -523.961906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.961906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961906 (E_RNA) where: Base-Base interactions energy: -380.928 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.077 local terms energy: -142.956860 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -488.088473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.088473 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.088 local terms energy: -135.482210 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -466.854114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854114 (E_RNA) where: Base-Base interactions energy: -348.534 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.109 local terms energy: -118.210962 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -116.440581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.440581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.440581 (E_RNA) where: Base-Base interactions energy: -44.205 where: short stacking energy: -42.597 Base-Backbone interact. energy: 4.126 local terms energy: -76.360759 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -567.331627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331627 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.001 local terms energy: -153.067830 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -562.553618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553618 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.003 local terms energy: -164.685042 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -552.674009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674009 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.048 local terms energy: -145.779597 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -544.376760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.376760 (E_RNA) where: Base-Base interactions energy: -403.553 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -140.823230 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -539.486906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486906 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.004 local terms energy: -154.922221 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -540.534133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.534133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.534133 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.000 local terms energy: -154.477044 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.109 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -524.273330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.273330 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.188 local terms energy: -139.611039 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -493.940697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.940697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.940697 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.036 local terms energy: -132.417557 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -40.616 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -455.234563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.234563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.234563 (E_RNA) where: Base-Base interactions energy: -331.296 where: short stacking energy: -127.656 Base-Backbone interact. energy: -0.138 local terms energy: -123.800431 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -39.149 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -122.147692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.147692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.147692 (E_RNA) where: Base-Base interactions energy: -37.840 where: short stacking energy: -18.194 Base-Backbone interact. energy: -0.139 local terms energy: -88.452243 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -562.405738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405738 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.248 local terms energy: -161.077548 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -565.654806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654806 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.002 local terms energy: -156.359247 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -558.102125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.102125 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.125 local terms energy: -153.832828 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -543.139698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139698 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.268 local terms energy: -146.203950 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -44.052 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -538.549403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.549403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.549403 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.497298 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -547.602317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602317 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.006 local terms energy: -150.711528 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -503.820570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.820570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.820570 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.732 local terms energy: -138.959758 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -44.007 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -489.685631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.685631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685631 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.053 local terms energy: -132.328028 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -444.675562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.675562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.675562 (E_RNA) where: Base-Base interactions energy: -320.700 where: short stacking energy: -113.669 Base-Backbone interact. energy: 0.455 local terms energy: -124.430524 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -176.014591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.014591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.014591 (E_RNA) where: Base-Base interactions energy: -98.470 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.049 local terms energy: -77.495713 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -562.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589472 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.132 local terms energy: -161.207228 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -565.604895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604895 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.001 local terms energy: -149.566271 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -551.143771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143771 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.028 local terms energy: -154.718388 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -548.798751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798751 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.006 local terms energy: -145.806637 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -532.847908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.847908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.847908 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.050 local terms energy: -143.974145 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -505.154061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.154061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154061 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -145.543 Base-Backbone interact. energy: 0.317 local terms energy: -131.056508 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -527.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.126274 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -152.445 Base-Backbone interact. energy: 3.098 local terms energy: -150.119655 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -490.162931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.162931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162931 (E_RNA) where: Base-Base interactions energy: -355.172 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.932 local terms energy: -134.058472 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -42.417 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -439.401520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401520 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.015 local terms energy: -113.275215 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -127.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.352190 (E_RNA) where: Base-Base interactions energy: -55.353 where: short stacking energy: -24.966 Base-Backbone interact. energy: 0.196 local terms energy: -72.195546 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: 7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -567.755641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.755641 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.295 local terms energy: -158.837376 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -559.196560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196560 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.006 local terms energy: -155.685026 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -561.797779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797779 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.465 local terms energy: -156.915103 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -536.204408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.204408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204408 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.008 local terms energy: -150.316788 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -533.550524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550524 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.005 local terms energy: -142.862261 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -514.811892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811892 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -143.310 Base-Backbone interact. energy: 0.055 local terms energy: -134.182692 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -523.174023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174023 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -146.630 Base-Backbone interact. energy: 0.480 local terms energy: -141.070117 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -505.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474412 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.016 local terms energy: -132.133004 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -425.212721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.212721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.212721 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -112.568 Base-Backbone interact. energy: -1.275 local terms energy: -131.364830 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -130.314265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.314265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.314265 (E_RNA) where: Base-Base interactions energy: -60.069 where: short stacking energy: -59.061 Base-Backbone interact. energy: 2.031 local terms energy: -74.049364 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -572.541999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.541999 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.031 local terms energy: -157.629616 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -557.618077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618077 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.359 local terms energy: -164.887001 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -555.301336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301336 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.005 local terms energy: -156.967470 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -547.405525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405525 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.280 local terms energy: -155.706507 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.166 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -550.084798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084798 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.126 local terms energy: -153.520930 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -524.625029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.625029 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.004 local terms energy: -148.656152 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -43.119 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -494.947136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947136 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.408 local terms energy: -135.972937 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -42.163 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -515.869624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869624 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.003 local terms energy: -145.474289 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -489.982712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.982712 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.020 local terms energy: -133.587922 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.153 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -127.828795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.828795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.828795 (E_RNA) where: Base-Base interactions energy: -55.585 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.740 local terms energy: -71.790665 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -572.312449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312449 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.042 local terms energy: -160.820620 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -565.121788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121788 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.000 local terms energy: -167.115245 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -551.990768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990768 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.002 local terms energy: -155.392349 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -46.761 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -552.657950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657950 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.002 local terms energy: -156.981867 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.510 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -553.736158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736158 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.469 local terms energy: -154.711033 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.978 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -531.883019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.883019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.883019 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.335 local terms energy: -143.715742 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -44.274 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -518.591839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.591839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591839 (E_RNA) where: Base-Base interactions energy: -374.884 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.173 local terms energy: -143.534438 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -520.914213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.914213 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.004 local terms energy: -154.160901 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -497.327807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327807 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.050 local terms energy: -134.916998 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -131.252269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.252269 (E_RNA) where: Base-Base interactions energy: -41.905 where: short stacking energy: -37.468 Base-Backbone interact. energy: -1.669 local terms energy: -87.677673 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -568.894726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894726 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.221 local terms energy: -168.981120 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -556.965877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965877 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.001 local terms energy: -156.896155 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -556.936259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936259 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.001 local terms energy: -155.208885 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -541.365051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365051 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.348 local terms energy: -153.567528 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -541.144016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.144016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144016 (E_RNA) where: Base-Base interactions energy: -381.520 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.070 local terms energy: -159.553769 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -531.295411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295411 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.676 local terms energy: -151.465835 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -45.431 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.214934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.214934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214934 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.035 local terms energy: -149.588512 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -512.632130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.632130 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.101 local terms energy: -132.711839 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -504.404677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.404677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404677 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.230 local terms energy: -129.668344 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -132.946077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.946077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.946077 (E_RNA) where: Base-Base interactions energy: -56.258 where: short stacking energy: -42.563 Base-Backbone interact. energy: -0.186 local terms energy: -76.501713 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -573.697465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697465 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.001 local terms energy: -155.642199 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -566.402942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402942 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.006 local terms energy: -161.627993 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.580 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -551.911578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911578 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.082 local terms energy: -160.199051 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -548.173299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.173299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173299 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.206 local terms energy: -148.550429 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -544.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044081 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.003 local terms energy: -147.449563 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -524.780918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780918 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -142.090 Base-Backbone interact. energy: 0.118 local terms energy: -139.670978 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -527.987338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.987338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.987338 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.371 local terms energy: -142.783218 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -505.192883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192883 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.080 local terms energy: -137.008580 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -514.507029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.507029 (E_RNA) where: Base-Base interactions energy: -370.997 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.125 local terms energy: -143.385085 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -46.992 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -127.441131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.441131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.441131 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -35.619 Base-Backbone interact. energy: -0.216 local terms energy: -87.868987 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -580.025203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.025203 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.000 local terms energy: -173.242250 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -52.211 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -570.801277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801277 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.047 local terms energy: -155.131741 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -553.683438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683438 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.002 local terms energy: -164.163765 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -45.903 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -556.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268711 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.001 local terms energy: -160.487841 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -50.174 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -529.917946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917946 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.003 local terms energy: -151.929063 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -534.955155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955155 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.299 local terms energy: -141.390145 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -508.392085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.392085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392085 (E_RNA) where: Base-Base interactions energy: -361.778 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.002 local terms energy: -146.611606 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -45.868 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -518.774336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.774336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.774336 (E_RNA) where: Base-Base interactions energy: -370.946 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.026 local terms energy: -147.802403 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -506.217827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.217827 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.057 local terms energy: -129.028961 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -128.281264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.281264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.281264 (E_RNA) where: Base-Base interactions energy: -47.139 where: short stacking energy: -25.396 Base-Backbone interact. energy: -0.289 local terms energy: -80.853301 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: 9.957 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: 412 Temperature: 0.900000 Total energy: -563.640522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640522 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.282482 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -563.449621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449621 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.001 local terms energy: -163.999316 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -556.384507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384507 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.000 local terms energy: -149.769552 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -47.621 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -560.019075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019075 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.000 local terms energy: -159.339938 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -536.421143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.421143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421143 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -153.044 Base-Backbone interact. energy: 0.882 local terms energy: -140.470349 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -527.491135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.491135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.491135 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.093 local terms energy: -143.702916 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -523.161349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.161349 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.053 local terms energy: -149.699994 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -486.751790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.751790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751790 (E_RNA) where: Base-Base interactions energy: -350.619 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.440 local terms energy: -136.008582 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -503.745086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.745086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745086 (E_RNA) where: Base-Base interactions energy: -380.756 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.134 local terms energy: -122.855073 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -117.733035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.733035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.733035 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -36.687 Base-Backbone interact. energy: 0.288 local terms energy: -78.209927 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -566.592455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.592455 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.000 local terms energy: -166.027902 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -566.158341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158341 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.165 local terms energy: -162.071522 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -46.536 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -560.270250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270250 (E_RNA) where: Base-Base interactions energy: -407.412 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.080 local terms energy: -152.778132 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -49.071 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: 413 Temperature: 1.050000 Total energy: -548.400544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400544 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.633 local terms energy: -150.115745 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.754 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -536.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.714700 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.000 local terms energy: -159.751764 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -47.063 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -527.716188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.716188 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.012 local terms energy: -143.590938 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -521.460379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.460379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.460379 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.002 local terms energy: -148.059613 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -48.852 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -511.993234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.993234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993234 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.302 local terms energy: -137.510234 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -44.944 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: 413 Temperature: 1.300000 Total energy: -482.346815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.346815 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.121 local terms energy: -137.371664 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -130.742589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.742589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.742589 (E_RNA) where: Base-Base interactions energy: -52.785 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.282 local terms energy: -77.675818 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -569.333333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.333333 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.043 local terms energy: -155.127059 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -561.420760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.420760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420760 (E_RNA) where: Base-Base interactions energy: -400.624 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.157 local terms energy: -160.640676 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -558.822004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.822004 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.123 local terms energy: -160.430148 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -552.281749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281749 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.292 local terms energy: -153.728301 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -535.397173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.397173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397173 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.001 local terms energy: -156.170153 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -540.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.246950 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.158 local terms energy: -147.137951 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -516.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135803 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.392 local terms energy: -142.371588 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -514.862547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.862547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.862547 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.327 local terms energy: -144.783375 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -500.421932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.421932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.421932 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.673 local terms energy: -146.276041 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -144.544040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.544040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.544040 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.522 local terms energy: -78.327309 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.268 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -568.461725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.461725 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.022 local terms energy: -165.636427 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -560.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682095 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.293 local terms energy: -159.258183 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -560.192561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192561 (E_RNA) where: Base-Base interactions energy: -402.863 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.042 local terms energy: -157.287232 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -545.925616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925616 (E_RNA) where: Base-Base interactions energy: -388.998 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.015 local terms energy: -156.912931 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -532.895249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895249 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -142.615 Base-Backbone interact. energy: -0.011 local terms energy: -150.670178 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -545.722193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.722193 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.009 local terms energy: -155.351842 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -531.462900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.462900 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -146.872 Base-Backbone interact. energy: 0.705 local terms energy: -145.546099 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -503.146912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146912 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.157 local terms energy: -129.629077 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -520.542776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.542776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542776 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.369 local terms energy: -145.674948 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -131.674127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.674127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.674127 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -32.423 Base-Backbone interact. energy: 0.235 local terms energy: -87.645108 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -578.656733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.656733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656733 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.001 local terms energy: -163.242753 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -561.277745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277745 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.072 local terms energy: -158.899469 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -563.986188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986188 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.001 local terms energy: -159.042276 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -560.084698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084698 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.274 local terms energy: -161.939097 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -47.758 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -543.662182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662182 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.000 local terms energy: -153.757950 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -523.283132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.283132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283132 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.004 local terms energy: -142.450066 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -524.692973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.692973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.692973 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -150.701 Base-Backbone interact. energy: 2.026 local terms energy: -142.410033 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -516.188869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188869 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.030 local terms energy: -143.599146 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -488.864391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.864391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864391 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.011 local terms energy: -137.490148 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -132.293277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.293277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.293277 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -28.453 Base-Backbone interact. energy: 1.065 local terms energy: -89.099924 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -566.492690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492690 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.005 local terms energy: -159.801876 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -568.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508294 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.248 local terms energy: -167.497465 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -548.428983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428983 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -155.356 Base-Backbone interact. energy: 7.196 local terms energy: -159.768328 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -45.489 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -552.518999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518999 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.653974 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -519.453034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.453034 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.003 local terms energy: -151.951714 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -522.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305047 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.074 local terms energy: -140.022756 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -45.191 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -511.065298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.065298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.065298 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -141.641 Base-Backbone interact. energy: 0.027 local terms energy: -143.525705 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -503.762272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.762272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762272 (E_RNA) where: Base-Base interactions energy: -367.423 where: short stacking energy: -147.114 Base-Backbone interact. energy: 0.163 local terms energy: -136.501618 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -496.385729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385729 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -131.987 Base-Backbone interact. energy: -0.201 local terms energy: -143.490705 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -42.996 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -133.837405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.837405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.837405 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.456 local terms energy: -76.807333 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -574.442252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442252 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.009 local terms energy: -168.094956 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -564.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216983 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.006 local terms energy: -161.696706 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -552.940531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940531 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.298 local terms energy: -151.435693 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -556.495718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495718 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.000 local terms energy: -150.916970 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.896 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -540.969897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969897 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.292 local terms energy: -154.608122 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -521.767738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.767738 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.103 local terms energy: -143.998124 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.296 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: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -497.102479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102479 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -140.117 Base-Backbone interact. energy: 0.254 local terms energy: -129.631994 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -503.832055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.832055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.832055 (E_RNA) where: Base-Base interactions energy: -369.787 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.003 local terms energy: -134.041989 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -42.850 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: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -481.298528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.298528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.298528 (E_RNA) where: Base-Base interactions energy: -350.810 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.072 local terms energy: -130.417128 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -170.576629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.576629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.576629 (E_RNA) where: Base-Base interactions energy: -80.000 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.729 local terms energy: -90.015030 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -14.808 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: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -562.423529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423529 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.229186 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -560.914862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914862 (E_RNA) where: Base-Base interactions energy: -396.323 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.002 local terms energy: -164.589613 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -557.668059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668059 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.487703 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -45.914 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -558.689144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689144 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.229 local terms energy: -161.164780 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -541.215050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215050 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.121 local terms energy: -155.537714 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -521.351193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.351193 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.002 local terms energy: -142.569130 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.328 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: 419 Temperature: 1.200000 Total energy: -499.862515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.862515 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.402 local terms energy: -132.385111 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -44.592 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -513.244335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.244335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.244335 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.236 local terms energy: -142.143943 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -483.354103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.354103 (E_RNA) where: Base-Base interactions energy: -352.551 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.104 local terms energy: -130.699039 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -130.414439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.414439 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -35.889 Base-Backbone interact. energy: 0.995 local terms energy: -82.363379 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -576.049711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049711 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.001 local terms energy: -169.511988 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -568.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975130 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.043 local terms energy: -163.572083 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -556.465476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465476 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.003 local terms energy: -160.642959 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -539.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.197052 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -146.045 Base-Backbone interact. energy: -1.307 local terms energy: -152.639863 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -540.271004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.271004 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.043 local terms energy: -150.892849 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -507.834853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.834853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.834853 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.138 local terms energy: -133.720778 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -523.705352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705352 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.012 local terms energy: -142.276842 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.355 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -485.976130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.976130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.976130 (E_RNA) where: Base-Base interactions energy: -354.712 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.115 local terms energy: -131.148566 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -474.621257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.621257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621257 (E_RNA) where: Base-Base interactions energy: -327.267 where: short stacking energy: -127.656 Base-Backbone interact. energy: -0.016 local terms energy: -147.338885 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -43.736 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: 420 Temperature: 1.350000 Total energy: -136.769449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.769449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.769449 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.084 local terms energy: -87.473743 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -5.566 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -573.326737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.326737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326737 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.279 local terms energy: -165.750521 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -572.215570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215570 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.002 local terms energy: -153.587331 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -547.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334045 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.004 local terms energy: -148.902453 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -545.924457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.924457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.924457 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.093773 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -543.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199158 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.043 local terms energy: -153.297436 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -535.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047374 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.002 local terms energy: -152.121793 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -42.448 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -483.536332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.536332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536332 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.089 local terms energy: -127.810715 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -44.219 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -490.264623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.264623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.264623 (E_RNA) where: Base-Base interactions energy: -347.402 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.008 local terms energy: -142.853868 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -474.054679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.054679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.054679 (E_RNA) where: Base-Base interactions energy: -349.493 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.132 local terms energy: -124.430030 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -122.987476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.987476 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -34.572 Base-Backbone interact. energy: 0.828 local terms energy: -82.669963 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -573.709431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709431 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.006 local terms energy: -156.596303 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -572.219550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.219550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219550 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.003 local terms energy: -164.879520 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -558.889524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889524 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.027 local terms energy: -168.985411 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -542.700574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700574 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.002 local terms energy: -151.906582 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -538.037166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.037166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037166 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.002 local terms energy: -161.660403 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -534.998138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998138 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.186 local terms energy: -146.016748 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -43.278 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -498.294819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.294819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.294819 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.003 local terms energy: -118.136508 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -462.751966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.751966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.751966 (E_RNA) where: Base-Base interactions energy: -333.979 where: short stacking energy: -127.033 Base-Backbone interact. energy: -1.034 local terms energy: -127.738546 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.013 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -443.769408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769408 (E_RNA) where: Base-Base interactions energy: -314.783 where: short stacking energy: -119.125 Base-Backbone interact. energy: 0.257 local terms energy: -129.321723 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -114.506987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.506987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.506987 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -30.236 Base-Backbone interact. energy: 2.838 local terms energy: -81.741790 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: 4.492 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -572.918305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918305 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.300 local terms energy: -159.852336 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.864 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -569.009082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009082 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.002 local terms energy: -163.646666 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -558.529190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.529190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529190 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.010 local terms energy: -163.150348 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.753 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -547.585892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585892 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.002 local terms energy: -156.849853 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -536.985735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.985735 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.022 local terms energy: -151.696650 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -496.026532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.026532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026532 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.476 local terms energy: -125.834605 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -39.036 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -524.450728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450728 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.002 local terms energy: -140.405565 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -46.868 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -482.202357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.202357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202357 (E_RNA) where: Base-Base interactions energy: -359.255 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.356 local terms energy: -122.591625 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -433.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.886184 (E_RNA) where: Base-Base interactions energy: -309.638 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.291 local terms energy: -123.957746 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -31.291 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -144.785608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785608 (E_RNA) where: Base-Base interactions energy: -68.743 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.370 local terms energy: -75.672626 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -575.540067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.540067 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.002 local terms energy: -163.324892 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.972 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -563.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525870 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.963149 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -562.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610748 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.004 local terms energy: -163.333771 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -559.582580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582580 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.004 local terms energy: -165.396279 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -538.210988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210988 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.982 local terms energy: -151.895203 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.897 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: 424 Temperature: 1.150000 Total energy: -522.812835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812835 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.002 local terms energy: -152.548522 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -528.907842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.907842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907842 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.092 local terms energy: -144.984527 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -466.178594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178594 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.125 local terms energy: -126.505516 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -477.466485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.466485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.466485 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.148 local terms energy: -133.306253 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -39.984 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: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -131.835103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.835103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.835103 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -42.159 Base-Backbone interact. energy: 3.307 local terms energy: -93.583336 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -6.071 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -583.727915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727915 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.716 local terms energy: -164.937646 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.211 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -549.693086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.693086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693086 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.003 local terms energy: -156.279185 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -556.670285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670285 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.002 local terms energy: -158.381504 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -539.894712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.894712 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.786 local terms energy: -147.655369 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -538.099255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.099255 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.392 local terms energy: -143.122658 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -538.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684536 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -148.629 Base-Backbone interact. energy: -1.001 local terms energy: -148.629993 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -529.754467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.754467 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.302 local terms energy: -150.366990 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -483.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.942957 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.156 local terms energy: -136.987750 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -467.200180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.200180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.200180 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.051 local terms energy: -130.360025 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -139.950944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.950944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.950944 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -26.874 Base-Backbone interact. energy: 1.376 local terms energy: -69.316312 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: 6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -577.617645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617645 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.021 local terms energy: -168.862692 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -547.765925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765925 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.065 local terms energy: -151.187674 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -552.837270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.837270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.837270 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.008 local terms energy: -155.390614 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.771 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -561.028562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028562 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.001 local terms energy: -156.242369 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -553.267286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267286 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.045 local terms energy: -157.226240 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -46.721 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -538.415127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.415127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415127 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.008 local terms energy: -151.338918 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -517.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.535516 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.073 local terms energy: -137.406138 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -484.352705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352705 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.086 local terms energy: -123.739616 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -467.749648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749648 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.012 local terms energy: -129.965136 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.748 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -128.926765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926765 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -26.793 Base-Backbone interact. energy: 0.102 local terms energy: -87.470713 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: 2.056 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -572.855378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855378 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.000 local terms energy: -166.679315 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -560.004321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004321 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -162.803 Base-Backbone interact. energy: 0.851 local terms energy: -158.921309 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -558.757129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757129 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.042 local terms energy: -160.783607 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.237 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -543.558200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558200 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.004 local terms energy: -153.980971 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -540.673273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673273 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.001 local terms energy: -145.285985 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -526.919272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.919272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.919272 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -145.555 Base-Backbone interact. energy: 0.656 local terms energy: -153.783942 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -531.071558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.071558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.071558 (E_RNA) where: Base-Base interactions energy: -382.725 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.077 local terms energy: -150.229097 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -515.605225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.605225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.605225 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.131 local terms energy: -126.853148 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -472.955882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955882 (E_RNA) where: Base-Base interactions energy: -331.827 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.415 local terms energy: -140.714486 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -153.365148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.365148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.365148 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -47.756 Base-Backbone interact. energy: 1.164 local terms energy: -75.079499 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: 0.111 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -574.020279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.020279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.020279 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.002 local terms energy: -170.388776 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -553.847238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847238 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.351 local terms energy: -155.957030 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -46.045 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -562.261344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261344 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.002 local terms energy: -163.719588 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -47.843 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: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -541.231804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.231804 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.123 local terms energy: -150.470730 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -531.987766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987766 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.158 local terms energy: -152.866704 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -524.660171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660171 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.634 local terms energy: -139.007625 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -530.239496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.239496 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.371 local terms energy: -150.827969 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -45.845 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -530.292878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.292878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292878 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.220 local terms energy: -145.815522 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -47.804 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -448.929400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.929400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.929400 (E_RNA) where: Base-Base interactions energy: -331.805 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.116 local terms energy: -117.008267 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -130.394372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.394372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.394372 (E_RNA) where: Base-Base interactions energy: -50.977 where: short stacking energy: -36.478 Base-Backbone interact. energy: -1.097 local terms energy: -78.320000 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: 0.859 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -576.638977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638977 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.003 local terms energy: -162.779750 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -556.787052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787052 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.133 local terms energy: -153.028411 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -558.835964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835964 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.004 local terms energy: -148.097113 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -545.050232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050232 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.001 local terms energy: -150.183160 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -530.928032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928032 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.435 local terms energy: -154.517734 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -44.026 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -532.742906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.742906 (E_RNA) where: Base-Base interactions energy: -381.453 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.002 local terms energy: -151.287888 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.764 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -514.592356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.592356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.592356 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.265 local terms energy: -144.920584 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -43.579 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -465.227232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.227232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.227232 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -128.258 Base-Backbone interact. energy: 0.443 local terms energy: -126.137946 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -503.335849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335849 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.043 local terms energy: -133.273340 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -130.590930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.590930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.590930 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -44.945 Base-Backbone interact. energy: 0.156 local terms energy: -85.775383 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: 1.470 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -570.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174759 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.044 local terms energy: -164.587837 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -566.217395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217395 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.011 local terms energy: -152.040742 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -554.862680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862680 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.000 local terms energy: -152.964967 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -540.039576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039576 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.006 local terms energy: -149.416886 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -523.483365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.483365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.483365 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.099 local terms energy: -155.094793 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -41.581 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -515.981760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.981760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981760 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -140.557 Base-Backbone interact. energy: 0.016 local terms energy: -144.336739 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.353 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -475.402293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.402293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.402293 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.180 local terms energy: -124.926283 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -502.345649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.345649 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.135 local terms energy: -135.183015 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -469.758601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.758601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.758601 (E_RNA) where: Base-Base interactions energy: -337.436 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.166 local terms energy: -132.156364 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -134.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.629587 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.474 local terms energy: -92.283400 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -565.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095519 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.152 local terms energy: -167.811059 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -572.290729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290729 (E_RNA) where: Base-Base interactions energy: -404.968 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.282 local terms energy: -167.040677 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -552.755844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755844 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.011 local terms energy: -149.066069 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -540.788931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788931 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.001 local terms energy: -146.720652 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -541.688483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688483 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.479 local terms energy: -151.810252 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -539.351275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351275 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.055 local terms energy: -152.012460 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -484.738912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.738912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738912 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -134.096 Base-Backbone interact. energy: -1.188 local terms energy: -148.375937 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -489.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.647583 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.126 local terms energy: -141.470421 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -480.604697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.604697 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.071 local terms energy: -131.803531 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -161.803771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.803771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.803771 (E_RNA) where: Base-Base interactions energy: -61.986 where: short stacking energy: -39.182 Base-Backbone interact. energy: -0.627 local terms energy: -99.191154 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -576.724889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724889 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -163.414997 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -558.491543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491543 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.141 local terms energy: -162.527499 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -539.902539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.902539 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.135 local terms energy: -158.142735 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -537.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.434096 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.333 local terms energy: -148.024203 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -539.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372817 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.002 local terms energy: -154.587898 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -46.803 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -538.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.456780 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -149.432 Base-Backbone interact. energy: 0.765 local terms energy: -142.093043 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -47.742 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -487.183900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.183900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.183900 (E_RNA) where: Base-Base interactions energy: -356.813 where: short stacking energy: -139.238 Base-Backbone interact. energy: 1.397 local terms energy: -132.029259 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -475.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.243901 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.229 local terms energy: -127.870490 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -498.583336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583336 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.217 local terms energy: -143.528095 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -147.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262221 (E_RNA) where: Base-Base interactions energy: -66.440 where: short stacking energy: -39.751 Base-Backbone interact. energy: 0.163 local terms energy: -80.985418 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -13.754 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -573.972368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972368 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.002 local terms energy: -161.586994 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -560.197944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197944 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.002 local terms energy: -159.589627 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -551.287665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287665 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.546280 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.884 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -547.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274788 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.052 local terms energy: -151.610210 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -538.439505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439505 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.003 local terms energy: -154.831419 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -530.594456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.594456 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.086 local terms energy: -146.497084 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -505.308860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.308860 (E_RNA) where: Base-Base interactions energy: -358.828 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.173 local terms energy: -146.308366 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -42.439 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -505.540403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.540403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.540403 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.788 local terms energy: -149.778268 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -498.975898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.975898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.975898 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.010 local terms energy: -138.635148 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -41.885 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -127.718586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718586 (E_RNA) where: Base-Base interactions energy: -50.733 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.419 local terms energy: -78.368016 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -17.913 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: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -581.707798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707798 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.000 local terms energy: -173.983105 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -550.011098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011098 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.003 local terms energy: -149.771165 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -557.755899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755899 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.455 local terms energy: -157.600667 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -546.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062806 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.003 local terms energy: -157.825595 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -536.064005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.064005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064005 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.166 local terms energy: -144.204739 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -542.105228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105228 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.005 local terms energy: -155.418219 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -503.960075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.960075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960075 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.075 local terms energy: -124.133806 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -42.099 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -503.667067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.667067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667067 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.228 local terms energy: -151.094182 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -42.949 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -500.843032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.843032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843032 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.201 local terms energy: -143.286988 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -129.283947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.283947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.283947 (E_RNA) where: Base-Base interactions energy: -52.686 where: short stacking energy: -35.381 Base-Backbone interact. energy: 0.563 local terms energy: -79.514950 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: 11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -568.682848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682848 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.253 local terms energy: -152.900851 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -550.204297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.204297 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.008 local terms energy: -151.576827 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -562.430012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430012 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.001 local terms energy: -162.075566 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -548.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015530 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.001 local terms energy: -150.401390 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -534.198664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198664 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.229 local terms energy: -143.806723 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -524.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.250278 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.001 local terms energy: -156.989439 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -506.984734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.984734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984734 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -143.274 Base-Backbone interact. energy: 0.315 local terms energy: -147.291223 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.736 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -517.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.850122 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.810 local terms energy: -154.889526 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -494.704477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704477 (E_RNA) where: Base-Base interactions energy: -358.349 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.256 local terms energy: -136.098679 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -38.041 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -149.042430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.042430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.042430 (E_RNA) where: Base-Base interactions energy: -74.877 where: short stacking energy: -37.818 Base-Backbone interact. energy: 2.326 local terms energy: -76.491053 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -571.288740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288740 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.001 local terms energy: -168.481111 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -560.568214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568214 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -157.408 Base-Backbone interact. energy: -1.087 local terms energy: -157.887829 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -563.940475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940475 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.472 local terms energy: -170.347672 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -544.888921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.888921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.888921 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.021 local terms energy: -151.051190 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -524.658461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.658461 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.613 local terms energy: -140.466405 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -538.068495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.068495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068495 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.006 local terms energy: -145.593481 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -46.990 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -528.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388074 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.005 local terms energy: -143.705573 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -489.366228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.366228 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -133.753 Base-Backbone interact. energy: 0.184 local terms energy: -125.969564 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -472.035055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.035055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.035055 (E_RNA) where: Base-Base interactions energy: -334.648 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.011 local terms energy: -137.375451 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -127.143931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.143931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.143931 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -42.094 Base-Backbone interact. energy: 0.049 local terms energy: -83.844598 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -577.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261050 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.000 local terms energy: -157.333835 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.431 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -558.381648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381648 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -160.812 Base-Backbone interact. energy: -1.165 local terms energy: -152.718338 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -556.614849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.614849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614849 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.009 local terms energy: -161.840118 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -562.604433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604433 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.114 local terms energy: -161.357748 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -520.840303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.840303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.840303 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.147 local terms energy: -134.835521 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -534.244130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244130 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.016 local terms energy: -153.265254 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -518.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125539 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.003 local terms energy: -142.130702 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -45.944 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -493.089337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.089337 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.001 local terms energy: -135.070102 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -493.322608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.322608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322608 (E_RNA) where: Base-Base interactions energy: -363.669 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.760 local terms energy: -129.195246 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -130.532576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.532576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.532576 (E_RNA) where: Base-Base interactions energy: -62.127 where: short stacking energy: -22.534 Base-Backbone interact. energy: -0.203 local terms energy: -68.736331 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -568.348120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.348120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348120 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.001 local terms energy: -162.802414 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -565.155006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155006 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.001 local terms energy: -160.313845 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.661 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -557.503141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503141 (E_RNA) where: Base-Base interactions energy: -398.111 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.045 local terms energy: -159.346564 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -547.268308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268308 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.006 local terms energy: -145.056904 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -531.359772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359772 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.307 local terms energy: -134.700878 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -43.353 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -534.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527800 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.004 local terms energy: -142.333038 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -511.590960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.590960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.590960 (E_RNA) where: Base-Base interactions energy: -353.746 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.073 local terms energy: -157.772100 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -498.809055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809055 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.006 local terms energy: -139.907848 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -481.106363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.106363 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.286 local terms energy: -120.493987 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -43.930 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -119.808229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.808229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.808229 (E_RNA) where: Base-Base interactions energy: -41.611 where: short stacking energy: -39.776 Base-Backbone interact. energy: 0.728 local terms energy: -80.607977 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -567.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186748 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.096 local terms energy: -166.333224 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -562.761363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761363 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.242 local terms energy: -150.767249 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.930 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -571.566898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566898 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -160.873311 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.326 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: 439 Temperature: 1.050000 Total energy: -534.593929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593929 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.324 local terms energy: -146.927071 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -539.818369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818369 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.002 local terms energy: -146.251216 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.328 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -524.520231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.520231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.520231 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.008 local terms energy: -154.108397 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -43.815 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -510.389704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.389704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389704 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -138.425 Base-Backbone interact. energy: -1.021 local terms energy: -141.659275 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -512.976868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.976868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976868 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.010 local terms energy: -151.210093 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -44.181 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -495.460336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460336 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.052 local terms energy: -136.883660 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -139.493176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.493176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.493176 (E_RNA) where: Base-Base interactions energy: -57.201 where: short stacking energy: -45.938 Base-Backbone interact. energy: 0.408 local terms energy: -83.246154 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -16.935 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: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -562.999809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999809 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.015 local terms energy: -164.455512 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -583.753973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753973 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.001 local terms energy: -167.617269 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -49.451 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -554.369750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.369750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369750 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.037 local terms energy: -151.037336 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -533.492976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492976 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.292 local terms energy: -148.526988 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -546.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.627607 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.006 local terms energy: -153.093586 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.261 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -530.272326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.272326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.272326 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.132 local terms energy: -149.408177 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -531.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.925219 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.015 local terms energy: -149.260000 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -525.571574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571574 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.035 local terms energy: -142.955983 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.920 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -462.925540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.925540 (E_RNA) where: Base-Base interactions energy: -338.566 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.152 local terms energy: -124.207141 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -38.875 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -129.406735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.406735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.406735 (E_RNA) where: Base-Base interactions energy: -59.406 where: short stacking energy: -26.484 Base-Backbone interact. energy: 3.358 local terms energy: -74.880777 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -568.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493722 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.034915 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -557.304471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304471 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.269 local terms energy: -164.217656 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -558.133500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133500 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.057 local terms energy: -155.536632 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -545.974372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974372 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.641 local terms energy: -152.733330 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -528.599420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599420 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.014 local terms energy: -145.320080 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -537.186763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.186763 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.067 local terms energy: -151.113930 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -522.644229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644229 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -141.175 Base-Backbone interact. energy: 2.669 local terms energy: -150.709960 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -466.377693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.377693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.377693 (E_RNA) where: Base-Base interactions energy: -336.716 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.090 local terms energy: -129.572235 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -477.970531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.970531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.970531 (E_RNA) where: Base-Base interactions energy: -336.314 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.039 local terms energy: -141.617424 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -133.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.629750 (E_RNA) where: Base-Base interactions energy: -48.581 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.588 local terms energy: -84.460348 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -575.067078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067078 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.003 local terms energy: -162.178975 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -557.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194241 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.015 local terms energy: -148.567622 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.118 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -557.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469906 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.412 local terms energy: -156.947366 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.310 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -551.876201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876201 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -153.958 Base-Backbone interact. energy: 2.542 local terms energy: -162.441080 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.090 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -540.675376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.675376 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.588 local terms energy: -150.902129 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -534.742072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.742072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742072 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.054 local terms energy: -153.705992 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -509.793850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.793850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793850 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.168 local terms energy: -137.096769 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -519.365103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365103 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.058 local terms energy: -136.280126 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -43.716 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -505.880661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.880661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880661 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -141.881 Base-Backbone interact. energy: 0.004 local terms energy: -123.706303 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -132.816363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.816363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.816363 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -33.165 Base-Backbone interact. energy: 1.842 local terms energy: -92.858918 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -1.434 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -563.733088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733088 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.004 local terms energy: -166.636296 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -47.205 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -565.007344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007344 (E_RNA) where: Base-Base interactions energy: -403.595 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.058 local terms energy: -161.354256 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -553.135047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135047 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.091 local terms energy: -153.052760 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.001 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -543.639949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.639949 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.018 local terms energy: -145.007414 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -530.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381496 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.011 local terms energy: -143.008141 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -531.118270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118270 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.705 local terms energy: -151.742534 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -522.915294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.915294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915294 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.005 local terms energy: -148.191793 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -501.445402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.445402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.445402 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.118 local terms energy: -120.977650 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -506.475474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.475474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475474 (E_RNA) where: Base-Base interactions energy: -367.887 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.078 local terms energy: -138.511033 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -117.784762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.784762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.784762 (E_RNA) where: Base-Base interactions energy: -41.675 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.425 local terms energy: -76.094633 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: 3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -576.331614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331614 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.631 local terms energy: -165.804937 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -559.469863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469863 (E_RNA) where: Base-Base interactions energy: -402.863 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.001 local terms energy: -156.675869 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -556.542306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542306 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.491 local terms energy: -157.640466 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -555.116076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.116076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116076 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.044 local terms energy: -158.292366 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -539.148918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.148918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148918 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.631 local terms energy: -148.999923 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -502.489662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.489662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.489662 (E_RNA) where: Base-Base interactions energy: -356.424 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.016 local terms energy: -146.050539 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -514.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039244 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -146.454 Base-Backbone interact. energy: 0.084 local terms energy: -136.304976 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -489.811737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.811737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.811737 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.009 local terms energy: -125.794510 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -42.337 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -465.659746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659746 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.961 local terms energy: -126.483053 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -143.435104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.435104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.435104 (E_RNA) where: Base-Base interactions energy: -57.206 where: short stacking energy: -29.406 Base-Backbone interact. energy: -0.312 local terms energy: -85.917600 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -570.300346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.300346 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -165.966530 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -563.664231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664231 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.002 local terms energy: -165.154695 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -556.800753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800753 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.168 local terms energy: -157.585152 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -552.864840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.864840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864840 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.009 local terms energy: -149.878485 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -45.480 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -537.346884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.346884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.346884 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.079 local terms energy: -149.104686 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -520.209393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209393 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -138.807 Base-Backbone interact. energy: 0.496 local terms energy: -146.855795 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -530.197718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.197718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197718 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.245 local terms energy: -139.745286 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -49.948 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: 445 Temperature: 1.250000 Total energy: -473.591009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.591009 (E_RNA) where: Base-Base interactions energy: -343.784 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.037 local terms energy: -129.770843 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -39.227 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -498.117598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117598 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.003 local terms energy: -137.664446 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -139.213677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.213677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.213677 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -44.312 Base-Backbone interact. energy: -0.942 local terms energy: -81.960604 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -574.029852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.029852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029852 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.003 local terms energy: -158.480202 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -568.567754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567754 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.019 local terms energy: -158.066719 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -558.152278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152278 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.160 local terms energy: -160.682674 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -532.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.819321 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.002 local terms energy: -141.317212 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -43.333 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: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -547.015411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015411 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.815 local terms energy: -158.441381 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -514.736226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.736226 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -146.885 Base-Backbone interact. energy: 3.463 local terms energy: -141.256627 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -522.503987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.503987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.503987 (E_RNA) where: Base-Base interactions energy: -371.350 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.011 local terms energy: -151.143538 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -463.896822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.896822 (E_RNA) where: Base-Base interactions energy: -332.730 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.030 local terms energy: -131.137429 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -500.621860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.621860 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -141.989 Base-Backbone interact. energy: -1.063 local terms energy: -127.269838 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -127.595972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.595972 (E_RNA) where: Base-Base interactions energy: -48.211 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.224 local terms energy: -79.160614 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -581.167966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167966 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.001 local terms energy: -170.783452 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -561.193098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193098 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.728402 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -541.699396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699396 (E_RNA) where: Base-Base interactions energy: -386.708 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.003 local terms energy: -154.988572 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.429 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: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -548.795243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.795243 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.002 local terms energy: -151.681662 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -558.457198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457198 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.082 local terms energy: -153.252146 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -48.492 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -521.423260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.423260 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.028 local terms energy: -143.931817 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -518.684445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684445 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.005 local terms energy: -141.179750 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -44.596 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -495.498758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.498758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498758 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.077 local terms energy: -122.959150 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -482.379131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.379131 (E_RNA) where: Base-Base interactions energy: -344.640 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.546 local terms energy: -137.192696 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -139.758794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.758794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.758794 (E_RNA) where: Base-Base interactions energy: -48.925 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.344 local terms energy: -92.049060 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -554.102065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102065 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.061 local terms energy: -153.687743 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -561.322839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322839 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.008 local terms energy: -165.391761 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -555.273607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.273607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273607 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.004 local terms energy: -155.621707 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -551.300640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.300640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300640 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.002 local terms energy: -153.686849 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -538.397258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397258 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.001 local terms energy: -145.362966 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -534.297217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297217 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.027 local terms energy: -162.179878 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -477.041795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.041795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.041795 (E_RNA) where: Base-Base interactions energy: -344.465 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.447 local terms energy: -132.130131 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -516.480848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.480848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480848 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.157 local terms energy: -142.583170 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -492.436588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.436588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.436588 (E_RNA) where: Base-Base interactions energy: -355.931 where: short stacking energy: -135.009 Base-Backbone interact. energy: 0.099 local terms energy: -136.604845 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -42.613 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -124.646168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.646168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.646168 (E_RNA) where: Base-Base interactions energy: -40.519 where: short stacking energy: -34.005 Base-Backbone interact. energy: 0.212 local terms energy: -84.642107 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -567.205408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205408 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.002 local terms energy: -168.773201 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -561.578601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.578601 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.001 local terms energy: -158.756580 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -557.618324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618324 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.000 local terms energy: -152.755080 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -549.375526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375526 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.004 local terms energy: -152.461204 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -545.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621512 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.243 local terms energy: -151.221776 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -531.496433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.496433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.496433 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.011 local terms energy: -150.671118 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -482.558817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.558817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.558817 (E_RNA) where: Base-Base interactions energy: -349.024 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.055 local terms energy: -133.480017 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -510.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.607323 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.042 local terms energy: -141.473793 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -514.144978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.144978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144978 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.359 local terms energy: -140.709938 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -147.881035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.881035 (E_RNA) where: Base-Base interactions energy: -53.351 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.431 local terms energy: -94.099666 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -571.756402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756402 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.295 local terms energy: -157.696041 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -559.739449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739449 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.508344 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -559.167954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167954 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.007 local terms energy: -157.287373 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -539.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.949283 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.003 local terms energy: -153.528548 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -44.133 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -537.931157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931157 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.008 local terms energy: -148.368820 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -516.402766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402766 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.035 local terms energy: -137.802884 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -521.799428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.799428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.799428 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.035 local terms energy: -152.248753 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -482.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.070837 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.375 local terms energy: -116.359752 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -502.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037099 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.845 local terms energy: -138.344676 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -128.602507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.602507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.602507 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -34.201 Base-Backbone interact. energy: -0.990 local terms energy: -84.413293 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -576.861515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.861515 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.019 local terms energy: -162.103456 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -561.656163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656163 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.239 local terms energy: -162.125488 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -561.107695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107695 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.001 local terms energy: -150.600525 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -550.391128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.391128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391128 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.059 local terms energy: -156.096170 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -522.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.122102 (E_RNA) where: Base-Base interactions energy: -379.493 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.082 local terms energy: -142.550493 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -529.625306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625306 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.015 local terms energy: -156.422977 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -515.334519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334519 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -145.496 Base-Backbone interact. energy: 0.152 local terms energy: -142.762425 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -478.703265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703265 (E_RNA) where: Base-Base interactions energy: -335.244 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.061 local terms energy: -143.397722 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -486.915062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.915062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.915062 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.758 local terms energy: -137.301791 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -136.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.742029 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.201 local terms energy: -86.386297 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -555.513592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513592 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.004 local terms energy: -165.947349 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -563.061850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061850 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -150.550 Base-Backbone interact. energy: 1.196 local terms energy: -165.764721 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -548.957563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957563 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -161.182 Base-Backbone interact. energy: 0.693 local terms energy: -155.988340 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -540.180091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180091 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.006 local terms energy: -141.194417 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -536.352175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.352175 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.004 local terms energy: -149.970041 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -519.103500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103500 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.101 local terms energy: -148.288014 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -482.277891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.277891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.277891 (E_RNA) where: Base-Base interactions energy: -351.810 where: short stacking energy: -134.207 Base-Backbone interact. energy: 0.585 local terms energy: -131.052509 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -521.029780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.029780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029780 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.001 local terms energy: -149.134809 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.187 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -491.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.161651 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.097 local terms energy: -136.331855 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -122.019786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.019786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.019786 (E_RNA) where: Base-Base interactions energy: -32.053 where: short stacking energy: -30.844 Base-Backbone interact. energy: 0.362 local terms energy: -90.328631 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: 1.795 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -568.207375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207375 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.579 local terms energy: -162.244263 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -559.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625526 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.073 local terms energy: -163.437355 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -47.036 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -551.912730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.912730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912730 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.003 local terms energy: -156.915842 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.468 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -545.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.188160 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.001 local terms energy: -151.295226 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -535.330077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330077 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.242 local terms energy: -148.496224 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -520.140481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.140481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140481 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.016 local terms energy: -144.077228 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -510.145271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.145271 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.006 local terms energy: -135.666138 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -514.033500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.033500 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.001 local terms energy: -132.025119 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -493.375938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.375938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375938 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.157 local terms energy: -138.062349 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -117.961778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.961778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.961778 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -42.472 Base-Backbone interact. energy: 0.124 local terms energy: -73.279939 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: 2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -574.071932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071932 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.000 local terms energy: -166.687319 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -559.873814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873814 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.003 local terms energy: -162.104211 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -535.914200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914200 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.332 local terms energy: -152.682338 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.781 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -548.072743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072743 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.695 local terms energy: -151.979733 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -530.726207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.726207 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.004 local terms energy: -157.365755 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.006 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -526.505330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505330 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.031 local terms energy: -142.299956 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -509.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178664 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -145.793 Base-Backbone interact. energy: 2.138 local terms energy: -139.553483 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -510.035124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.035124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035124 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.010 local terms energy: -131.854414 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -42.935 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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -498.801890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.801890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801890 (E_RNA) where: Base-Base interactions energy: -359.578 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.075 local terms energy: -139.149231 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -138.586393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.586393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.586393 (E_RNA) where: Base-Base interactions energy: -53.266 where: short stacking energy: -46.070 Base-Backbone interact. energy: -0.319 local terms energy: -85.159685 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -2.014 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -561.148248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148248 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.001 local terms energy: -166.640444 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -559.398447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398447 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.027 local terms energy: -161.334387 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -546.371203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371203 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.013 local terms energy: -157.082514 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -45.527 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -550.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266136 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.135 local terms energy: -158.985540 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -542.059765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.059765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059765 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.006 local terms energy: -144.370820 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -532.507129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507129 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.028 local terms energy: -152.334136 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -502.143187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.143187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.143187 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.176 local terms energy: -142.821340 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -505.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330580 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.284 local terms energy: -146.899250 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -484.720709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.720709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.720709 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.185 local terms energy: -124.954608 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -122.882246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.882246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.882246 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -36.700 Base-Backbone interact. energy: -0.040 local terms energy: -79.013002 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -0.958 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -555.705306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705306 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.002 local terms energy: -163.100286 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -556.503229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503229 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -155.434828 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -563.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727774 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.217 local terms energy: -163.392661 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.493 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -547.316505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.316505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316505 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.002 local terms energy: -154.559166 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -538.202431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202431 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.667 local terms energy: -151.237804 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -529.768971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.768971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768971 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.004 local terms energy: -148.738457 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.624 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -497.559775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559775 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.163 local terms energy: -127.229091 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -491.177324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.177324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.177324 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.016 local terms energy: -143.576912 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -41.381 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -500.350251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350251 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.005 local terms energy: -122.204714 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -41.670 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -134.288435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.288435 (E_RNA) where: Base-Base interactions energy: -56.532 where: short stacking energy: -42.742 Base-Backbone interact. energy: 1.165 local terms energy: -79.776362 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -574.309926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309926 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.644 local terms energy: -164.762737 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -547.357257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357257 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.030 local terms energy: -148.470989 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -550.369874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.369874 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.004 local terms energy: -150.718708 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -541.862096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862096 (E_RNA) where: Base-Base interactions energy: -391.458 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.002 local terms energy: -150.402085 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -543.072216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072216 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.006 local terms energy: -156.664304 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -521.454819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.454819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454819 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.016 local terms energy: -141.555621 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -523.955260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.955260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955260 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.013 local terms energy: -150.147746 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -515.212082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212082 (E_RNA) where: Base-Base interactions energy: -368.457 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.387 local terms energy: -146.367890 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -41.646 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -483.499078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.499078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.499078 (E_RNA) where: Base-Base interactions energy: -355.190 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.109 local terms energy: -128.200408 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -131.412610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.412610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.412610 (E_RNA) where: Base-Base interactions energy: -40.726 where: short stacking energy: -27.426 Base-Backbone interact. energy: -0.334 local terms energy: -90.352771 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: 2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -575.286381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286381 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.002 local terms energy: -163.314788 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -554.157020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157020 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -150.384 Base-Backbone interact. energy: -1.076 local terms energy: -162.669820 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -556.055755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055755 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.014 local terms energy: -156.799179 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -539.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291318 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.021 local terms energy: -157.070851 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -541.656496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.656496 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.009 local terms energy: -146.442856 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -535.539347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.539347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539347 (E_RNA) where: Base-Base interactions energy: -371.628 where: short stacking energy: -145.242 Base-Backbone interact. energy: -0.004 local terms energy: -163.907613 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -518.683170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.683170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.683170 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.007 local terms energy: -131.221669 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -479.396664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.396664 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.068 local terms energy: -128.836601 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -494.593200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593200 (E_RNA) where: Base-Base interactions energy: -357.315 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.003 local terms energy: -142.628298 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -134.609381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.609381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.609381 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -23.273 Base-Backbone interact. energy: 1.931 local terms energy: -88.746516 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -589.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883928 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.004 local terms energy: -167.744333 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.830 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -559.974215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.974215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974215 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.001 local terms energy: -167.501948 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.110 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -558.093478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093478 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.002 local terms energy: -169.713965 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.708 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: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -549.797331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797331 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.925 local terms energy: -159.003315 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -530.120930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120930 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.310 local terms energy: -138.797096 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -519.529087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.529087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529087 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.006 local terms energy: -150.452956 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -531.228284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228284 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.817949 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -513.991853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.991853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.991853 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.001 local terms energy: -143.373907 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -510.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.897181 (E_RNA) where: Base-Base interactions energy: -372.213 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.042 local terms energy: -138.641424 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -43.149 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -151.835409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.835409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.835409 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.583 local terms energy: -83.751966 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: 5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -569.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538923 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.333692 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -549.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003814 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.290 local terms energy: -146.400290 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -551.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369470 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.014 local terms energy: -154.776057 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.358 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -568.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258553 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.367 local terms energy: -152.441758 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -532.050832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.050832 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.330 local terms energy: -144.925258 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -508.200600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200600 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.260 local terms energy: -138.118951 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -525.475881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.475881 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.503 local terms energy: -143.966583 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -516.493483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.493483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493483 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.004 local terms energy: -139.133482 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -526.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329118 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -142.970 Base-Backbone interact. energy: 0.212 local terms energy: -141.786115 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -41.742 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -123.879425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.879425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.879425 (E_RNA) where: Base-Base interactions energy: -54.886 where: short stacking energy: -33.672 Base-Backbone interact. energy: 1.058 local terms energy: -70.050896 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: 9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -574.478675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478675 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.007 local terms energy: -163.734056 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.693 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: 461 Temperature: 0.950000 Total energy: -568.289642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289642 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.006 local terms energy: -157.709845 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -552.520223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520223 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.690680 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.396 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -546.007947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.007947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.007947 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.003 local terms energy: -148.032904 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -48.754 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -542.558090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.558090 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -143.627112 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -535.910627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.910627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.910627 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.004 local terms energy: -151.199298 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -510.565370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.565370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.565370 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.337 local terms energy: -133.812073 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -486.210302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.210302 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.002 local terms energy: -124.585248 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -494.163514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.163514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.163514 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.108 local terms energy: -136.898593 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -42.710 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -164.217222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.217222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.217222 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -46.792 Base-Backbone interact. energy: -0.138 local terms energy: -97.885971 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -567.482328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482328 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.112 local terms energy: -161.131569 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.240 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -565.633669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633669 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.005 local terms energy: -162.803274 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -547.643591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.643591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643591 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.003 local terms energy: -155.155652 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.800 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -558.274892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274892 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.299 local terms energy: -161.494288 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -535.194900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.194900 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.003 local terms energy: -141.089936 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -536.281708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281708 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.005 local terms energy: -157.666169 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -528.862565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.862565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.862565 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.037 local terms energy: -143.716702 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -474.433515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.433515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.433515 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.534 local terms energy: -128.590555 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -505.587972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.587972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.587972 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.022 local terms energy: -132.259591 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -129.120540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.120540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.120540 (E_RNA) where: Base-Base interactions energy: -51.611 where: short stacking energy: -36.259 Base-Backbone interact. energy: 1.533 local terms energy: -79.076616 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -572.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125267 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.505353 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -559.504221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504221 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.004 local terms energy: -161.623268 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -558.458582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458582 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.220 local terms energy: -159.007925 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -539.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205179 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -152.890 Base-Backbone interact. energy: 1.862 local terms energy: -148.622578 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -44.588 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -536.235252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235252 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.001 local terms energy: -146.316017 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -535.484786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.484786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.484786 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.001 local terms energy: -152.454503 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -523.116289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116289 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.028 local terms energy: -139.878853 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -513.511032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511032 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.017 local terms energy: -138.987642 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -473.991863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.991863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.991863 (E_RNA) where: Base-Base interactions energy: -341.328 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.214 local terms energy: -132.449884 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -123.406570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.406570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.406570 (E_RNA) where: Base-Base interactions energy: -45.947 where: short stacking energy: -27.736 Base-Backbone interact. energy: -0.665 local terms energy: -76.794605 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: 5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -568.090606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090606 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.354649 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -552.709572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.709572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709572 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.006 local terms energy: -159.467537 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -543.406496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406496 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.249 local terms energy: -146.779075 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -546.469271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.469271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469271 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -152.110 Base-Backbone interact. energy: 0.392 local terms energy: -156.070616 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -530.300891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300891 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.163 local terms energy: -154.778819 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -528.977588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.977588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.977588 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.009 local terms energy: -146.792287 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -42.859 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: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -518.327196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.327196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.327196 (E_RNA) where: Base-Base interactions energy: -375.570 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.233 local terms energy: -142.524244 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.630 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -494.647373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.647373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647373 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.099 local terms energy: -134.559767 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -460.043198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.043198 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.074 local terms energy: -130.502932 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -120.867534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.867534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.867534 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -23.673 Base-Backbone interact. energy: -1.238 local terms energy: -85.834407 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -571.755726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755726 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.044 local terms energy: -166.008849 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.031 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -572.802262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802262 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.165 local terms energy: -150.984332 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -555.555047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555047 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.006 local terms energy: -159.031072 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -537.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012697 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -144.980 Base-Backbone interact. energy: 0.772 local terms energy: -153.554095 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -553.153728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.153728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153728 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.026 local terms energy: -166.098864 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -533.925300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.925300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925300 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -148.033 Base-Backbone interact. energy: -0.009 local terms energy: -145.905465 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -518.948380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948380 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -144.348 Base-Backbone interact. energy: -0.189 local terms energy: -141.204076 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -44.089 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: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -511.706529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.706529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.706529 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.010 local terms energy: -125.571749 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -454.388852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.388852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388852 (E_RNA) where: Base-Base interactions energy: -326.234 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.285 local terms energy: -127.869706 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -136.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.802215 (E_RNA) where: Base-Base interactions energy: -57.664 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.944 local terms energy: -80.007749 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -573.646587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646587 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.403925 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.575 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -558.347178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347178 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.002 local terms energy: -153.090907 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -547.459298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.459298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.459298 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.016 local terms energy: -150.699346 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -555.547568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547568 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.357 local terms energy: -151.075615 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -541.453102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.453102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453102 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.002 local terms energy: -142.812486 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -541.444908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444908 (E_RNA) where: Base-Base interactions energy: -386.093 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.112 local terms energy: -155.891744 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -510.582195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.582195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582195 (E_RNA) where: Base-Base interactions energy: -368.030 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.036 local terms energy: -142.515424 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -513.275287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.275287 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.129 local terms energy: -140.244527 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -43.862 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -457.788789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.788789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.788789 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.047 local terms energy: -127.515192 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.898 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -127.995758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.995758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.995758 (E_RNA) where: Base-Base interactions energy: -49.735 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.129 local terms energy: -78.131324 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -566.285555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285555 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.007 local terms energy: -161.039412 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -559.186991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186991 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.052 local terms energy: -155.608428 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -554.938479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938479 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.286 local terms energy: -155.902081 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -548.815118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815118 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.010 local terms energy: -161.092671 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -544.197360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197360 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.724 local terms energy: -152.737772 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.800 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -553.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869561 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.002 local terms energy: -159.231088 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.739 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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -519.164895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.164895 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -141.205 Base-Backbone interact. energy: 0.745 local terms energy: -147.518517 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -504.858863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.858863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.858863 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.004 local terms energy: -133.505876 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -44.993 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: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -419.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.052356 (E_RNA) where: Base-Base interactions energy: -305.239 where: short stacking energy: -122.295 Base-Backbone interact. energy: -0.164 local terms energy: -113.649363 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -136.747690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.747690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.747690 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -41.103 Base-Backbone interact. energy: 0.174 local terms energy: -92.638776 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: 1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -564.260292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260292 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -158.483 Base-Backbone interact. energy: 0.280 local terms energy: -157.630731 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -570.520833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520833 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.676 local terms energy: -166.857021 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -562.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.320919 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.009 local terms energy: -157.350835 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -551.303322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303322 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.066 local terms energy: -149.296175 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -538.357102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.357102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357102 (E_RNA) where: Base-Base interactions energy: -388.178 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.281 local terms energy: -150.189822 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -540.078179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078179 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.002 local terms energy: -154.438893 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -527.048997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048997 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.003 local terms energy: -139.218284 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -518.067853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067853 (E_RNA) where: Base-Base interactions energy: -378.359 where: short stacking energy: -148.217 Base-Backbone interact. energy: 1.874 local terms energy: -141.582145 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -469.721653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721653 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.155 local terms energy: -125.888427 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -129.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.156646 (E_RNA) where: Base-Base interactions energy: -40.672 where: short stacking energy: -27.355 Base-Backbone interact. energy: -0.444 local terms energy: -88.040882 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -572.463454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.463454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463454 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.007 local terms energy: -163.940502 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -559.137747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137747 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.157 local terms energy: -159.487304 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -553.291136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291136 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.005 local terms energy: -151.007618 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -540.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795948 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.278 local terms energy: -146.130387 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -43.562 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -544.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.470378 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.364 local terms energy: -152.503980 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -533.101603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.101603 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.131 local terms energy: -143.705794 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -505.504107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.504107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.504107 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.024 local terms energy: -133.579617 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -517.724042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.724042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724042 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.002 local terms energy: -145.394084 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -464.388242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.388242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.388242 (E_RNA) where: Base-Base interactions energy: -332.427 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.009 local terms energy: -133.228389 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -126.748850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.748850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.748850 (E_RNA) where: Base-Base interactions energy: -46.889 where: short stacking energy: -43.250 Base-Backbone interact. energy: 1.223 local terms energy: -81.082542 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -0.307 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -563.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105809 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.014 local terms energy: -160.299924 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -555.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492326 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.002 local terms energy: -150.199260 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.499 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -555.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.043874 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.002 local terms energy: -158.515693 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -556.432686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432686 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.042 local terms energy: -158.362522 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.636 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -527.147282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.147282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147282 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.001 local terms energy: -140.999364 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -527.876863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.876863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.876863 (E_RNA) where: Base-Base interactions energy: -377.189 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.005 local terms energy: -150.872290 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -523.011204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.011204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011204 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.007 local terms energy: -140.973862 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -41.828 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -507.874636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874636 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.624 local terms energy: -142.275553 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -45.647 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -465.492975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.492975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.492975 (E_RNA) where: Base-Base interactions energy: -339.477 where: short stacking energy: -134.395 Base-Backbone interact. energy: 0.922 local terms energy: -126.938130 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.221 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -123.267964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.267964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.267964 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -41.813 Base-Backbone interact. energy: 0.889 local terms energy: -78.222008 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -0.619 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -569.406498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406498 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.030 local terms energy: -167.231822 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -555.071429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.071429 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.491093 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -551.205357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.205357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205357 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.054 local terms energy: -153.740789 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.657 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -552.044559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044559 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.004 local terms energy: -153.637746 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -541.972290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972290 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.012 local terms energy: -150.325083 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.674 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -529.291290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.291290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.291290 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.001 local terms energy: -144.450831 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -528.731742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.731742 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.241 local terms energy: -148.438365 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.377 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -502.481184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481184 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.074 local terms energy: -137.994866 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -439.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.349564 (E_RNA) where: Base-Base interactions energy: -316.433 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.059 local terms energy: -122.857753 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -125.635344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.635344 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.342 local terms energy: -83.675203 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -565.902797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902797 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.124 local terms energy: -163.386730 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -557.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695691 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.005 local terms energy: -162.708729 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -546.502398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.502398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502398 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -143.959703 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -556.084306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084306 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.294 local terms energy: -157.739688 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -545.451047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451047 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.019 local terms energy: -154.942725 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.048 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -521.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573970 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.033 local terms energy: -137.290380 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -523.276664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.276664 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -145.965 Base-Backbone interact. energy: 0.694 local terms energy: -143.587452 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -496.094079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.094079 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -139.089 Base-Backbone interact. energy: 0.540 local terms energy: -131.374995 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -40.998 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: 472 Temperature: 1.300000 Total energy: -444.814007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.814007 (E_RNA) where: Base-Base interactions energy: -324.144 where: short stacking energy: -126.707 Base-Backbone interact. energy: -1.510 local terms energy: -119.159465 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -128.773004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.773004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.773004 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -42.341 Base-Backbone interact. energy: -0.483 local terms energy: -83.348593 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -565.857025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857025 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.002 local terms energy: -157.072382 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -571.499858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499858 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.005 local terms energy: -162.341410 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -554.749772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749772 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.003 local terms energy: -157.386559 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -552.801371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.801371 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.333 local terms energy: -156.619243 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -533.656845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.656845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.656845 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.010 local terms energy: -146.695443 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -532.463316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463316 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.369 local terms energy: -150.331379 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -512.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669388 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.295 local terms energy: -150.585954 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.019 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -466.114936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114936 (E_RNA) where: Base-Base interactions energy: -331.183 where: short stacking energy: -121.755 Base-Backbone interact. energy: 0.041 local terms energy: -135.112212 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -481.995654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.995654 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.008 local terms energy: -136.603571 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -40.938 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -122.981360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.981360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.981360 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -25.218 Base-Backbone interact. energy: 1.712 local terms energy: -86.886674 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -573.506721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506721 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.000 local terms energy: -162.361736 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -564.524652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524652 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.667078 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.325 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -567.309994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309994 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.090 local terms energy: -168.130152 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -544.909646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909646 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.241 local terms energy: -148.705555 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -547.229539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229539 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.008 local terms energy: -163.873210 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -531.793882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793882 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.028 local terms energy: -145.265876 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -493.201122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.201122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.201122 (E_RNA) where: Base-Base interactions energy: -363.539 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.669 local terms energy: -130.151290 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.930 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -512.231469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231469 (E_RNA) where: Base-Base interactions energy: -371.204 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.166 local terms energy: -140.861431 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -43.477 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -493.708999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.708999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.708999 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.019 local terms energy: -129.432081 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -123.313967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.313967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.313967 (E_RNA) where: Base-Base interactions energy: -33.453 where: short stacking energy: -32.122 Base-Backbone interact. energy: -0.705 local terms energy: -91.008637 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -576.587423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.587423 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.004 local terms energy: -174.078532 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -48.830 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -558.482459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482459 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.003 local terms energy: -155.832803 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.106 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -556.033823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.033823 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.002 local terms energy: -147.020615 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -553.420451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420451 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.681 local terms energy: -157.531979 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -539.954764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.954764 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.004 local terms energy: -154.446357 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -531.598880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.598880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.598880 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.004 local terms energy: -145.188359 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -507.762825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762825 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.155 local terms energy: -132.655508 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -44.160 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: 475 Temperature: 1.250000 Total energy: -509.527746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527746 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.129 local terms energy: -142.889927 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -468.676588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.676588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.676588 (E_RNA) where: Base-Base interactions energy: -344.653 where: short stacking energy: -128.159 Base-Backbone interact. energy: 0.495 local terms energy: -124.518598 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -35.619 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -126.083512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.083512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.083512 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -29.199 Base-Backbone interact. energy: 1.830 local terms energy: -90.270143 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -575.478116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478116 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.077 local terms energy: -164.693570 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -572.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117464 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.013 local terms energy: -162.533042 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.715 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -553.240884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.240884 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.005 local terms energy: -162.902038 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -545.663719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.663719 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.639 local terms energy: -150.514217 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -537.064896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064896 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.022 local terms energy: -149.650552 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -527.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740481 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.007 local terms energy: -142.696892 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -527.929841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.929841 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -148.207 Base-Backbone interact. energy: 0.655 local terms energy: -143.050042 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -514.385061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.385061 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.117 local terms energy: -139.349584 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -484.842734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.842734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.842734 (E_RNA) where: Base-Base interactions energy: -348.401 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.002 local terms energy: -136.439958 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -151.743672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.743672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.743672 (E_RNA) where: Base-Base interactions energy: -56.825 where: short stacking energy: -44.418 Base-Backbone interact. energy: 0.636 local terms energy: -95.781845 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -575.730419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730419 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.004 local terms energy: -165.575047 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -571.367246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367246 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.126 local terms energy: -163.824773 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -552.856894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.856894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.856894 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.049 local terms energy: -151.279845 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -552.947363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.947363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.947363 (E_RNA) where: Base-Base interactions energy: -396.752 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.010 local terms energy: -156.185143 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -549.791028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.791028 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.024 local terms energy: -148.518725 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -527.023693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.023693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.023693 (E_RNA) where: Base-Base interactions energy: -378.326 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.004 local terms energy: -148.693710 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -526.668504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.668504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668504 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.283 local terms energy: -150.524020 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -44.547 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: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -505.929420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.929420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.929420 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.089 local terms energy: -125.588092 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -450.175398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.175398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.175398 (E_RNA) where: Base-Base interactions energy: -330.415 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.124 local terms energy: -119.636170 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -133.374935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.374935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.374935 (E_RNA) where: Base-Base interactions energy: -46.341 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.204 local terms energy: -86.830052 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -572.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186546 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.003 local terms energy: -162.609852 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -563.909029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909029 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.627 local terms energy: -153.482462 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -556.067956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067956 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.001 local terms energy: -157.882125 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -553.424966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424966 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.064 local terms energy: -164.041374 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -543.507171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.507171 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.301 local terms energy: -154.981305 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -533.201323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201323 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.002 local terms energy: -146.469708 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -519.805507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.805507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.805507 (E_RNA) where: Base-Base interactions energy: -377.131 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.181 local terms energy: -143.972609 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -513.554278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554278 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.456 local terms energy: -137.213418 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -439.474872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.474872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.474872 (E_RNA) where: Base-Base interactions energy: -303.326 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.200 local terms energy: -135.948952 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -133.082337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.082337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.082337 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -29.006 Base-Backbone interact. energy: -1.487 local terms energy: -96.537579 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -566.292460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292460 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -152.354 Base-Backbone interact. energy: 0.661 local terms energy: -174.510439 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -47.930 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: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -562.549237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549237 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.024 local terms energy: -157.621191 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -46.592 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -563.204894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204894 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.004 local terms energy: -158.124590 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -48.799 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -551.883388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883388 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.001 local terms energy: -162.493541 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -543.063423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.063423 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.602 local terms energy: -145.851161 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -540.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622987 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.001 local terms energy: -154.241162 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -539.016890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.016890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016890 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.052 local terms energy: -147.675822 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -461.373912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.373912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373912 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.092 local terms energy: -128.002906 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -473.459304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.459304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.459304 (E_RNA) where: Base-Base interactions energy: -335.601 where: short stacking energy: -125.474 Base-Backbone interact. energy: 0.509 local terms energy: -138.868253 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -130.521969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.521969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.521969 (E_RNA) where: Base-Base interactions energy: -43.768 where: short stacking energy: -39.783 Base-Backbone interact. energy: 0.389 local terms energy: -88.644130 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -573.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957882 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.289 local terms energy: -169.208855 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -569.409972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409972 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.127 local terms energy: -161.581773 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -555.492125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492125 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -154.673 Base-Backbone interact. energy: 0.009 local terms energy: -149.350357 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -547.612604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612604 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.094 local terms energy: -149.375498 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -544.102149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.102149 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.002 local terms energy: -150.769765 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -543.395357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395357 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.156 local terms energy: -147.028561 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -532.347526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.347526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347526 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.282 local terms energy: -146.250856 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -497.463108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463108 (E_RNA) where: Base-Base interactions energy: -355.363 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.643 local terms energy: -141.456911 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -478.214529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214529 (E_RNA) where: Base-Base interactions energy: -345.943 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.764 local terms energy: -131.507727 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -38.310 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: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -127.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901764 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -30.076 Base-Backbone interact. energy: -0.953 local terms energy: -87.107802 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -576.535934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535934 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.000 local terms energy: -168.105552 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -560.741192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.741192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741192 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.487 local terms energy: -164.953246 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -51.783 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -558.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.778291 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.000 local terms energy: -155.180788 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.773 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -556.111379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111379 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.005 local terms energy: -160.652301 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -540.005022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.005022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005022 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.007 local terms energy: -158.122661 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -543.718110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718110 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -154.788 Base-Backbone interact. energy: 0.763 local terms energy: -158.900361 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -518.704837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.704837 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.191 local terms energy: -137.696969 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -520.955345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.955345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.955345 (E_RNA) where: Base-Base interactions energy: -376.934 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.003 local terms energy: -144.018475 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -44.989 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -477.029552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.029552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.029552 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -134.735 Base-Backbone interact. energy: 0.623 local terms energy: -129.855058 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -42.968 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -127.297306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.297306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.297306 (E_RNA) where: Base-Base interactions energy: -44.248 where: short stacking energy: -41.746 Base-Backbone interact. energy: -0.428 local terms energy: -82.658447 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -578.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577296 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.009 local terms energy: -168.254209 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -569.077785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077785 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.002 local terms energy: -160.033263 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.520 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -569.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238451 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.528 local terms energy: -162.246165 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.030 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -556.184323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184323 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.021 local terms energy: -167.355258 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -542.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192160 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.280 local terms energy: -145.587467 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -546.742704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742704 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.026 local terms energy: -162.114693 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -549.441356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441356 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.027 local terms energy: -155.048042 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -503.966823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.966823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966823 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.002 local terms energy: -135.274575 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -41.462 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: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -473.503494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.503494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.503494 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.095 local terms energy: -132.355829 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.548 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -129.564338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.564338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.564338 (E_RNA) where: Base-Base interactions energy: -36.341 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.311 local terms energy: -92.912147 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -571.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789320 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.098 local terms energy: -162.954833 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -560.334745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334745 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.076 local terms energy: -164.063658 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -45.974 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -553.593558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593558 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.290 local terms energy: -149.504166 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -560.504715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504715 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.027 local terms energy: -155.479041 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.003 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -544.369166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.369166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369166 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.000 local terms energy: -166.316446 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -530.376675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376675 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.029 local terms energy: -141.068860 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -529.554768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.554768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.554768 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.528 local terms energy: -142.227771 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -517.096474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096474 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.026 local terms energy: -140.424588 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -507.402213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.402213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.402213 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -142.287 Base-Backbone interact. energy: -2.345 local terms energy: -137.039975 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -42.712 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: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -119.352689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.352689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.352689 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -38.238 Base-Backbone interact. energy: -1.912 local terms energy: -70.533025 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: 6.161 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -571.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886818 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.290 local terms energy: -166.055699 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -568.302528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302528 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.002 local terms energy: -169.499941 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -564.366873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366873 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.006 local terms energy: -163.815536 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -571.406461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406461 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.043 local terms energy: -163.822935 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -514.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661286 (E_RNA) where: Base-Base interactions energy: -377.260 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.001 local terms energy: -137.400504 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -39.710 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -535.581961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581961 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.001 local terms energy: -156.756990 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -531.216410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.216410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216410 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.126 local terms energy: -145.254199 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -513.654307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.654307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.654307 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.006 local terms energy: -137.096791 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -494.734751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.734751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.734751 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.090 local terms energy: -130.067164 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -42.460 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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -126.686597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.686597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.686597 (E_RNA) where: Base-Base interactions energy: -58.340 where: short stacking energy: -47.972 Base-Backbone interact. energy: 1.541 local terms energy: -69.887603 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -570.914284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914284 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.000 local terms energy: -166.039574 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -571.108292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.108292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108292 (E_RNA) where: Base-Base interactions energy: -405.023 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.004 local terms energy: -166.081047 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.803 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -562.779101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779101 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.645 local terms energy: -157.213990 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -551.624490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624490 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.133 local terms energy: -156.973800 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -535.453020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.453020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453020 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.010 local terms energy: -150.408037 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -533.268761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.268761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.268761 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.629 local terms energy: -140.937723 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -499.267074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.267074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.267074 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.080 local terms energy: -132.524089 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -502.901360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.901360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901360 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.007 local terms energy: -132.092324 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -481.271710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.271710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271710 (E_RNA) where: Base-Base interactions energy: -347.533 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.026 local terms energy: -133.713023 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -120.411214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.411214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.411214 (E_RNA) where: Base-Base interactions energy: -43.719 where: short stacking energy: -34.358 Base-Backbone interact. energy: -1.277 local terms energy: -75.415395 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -574.195720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195720 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.282 local terms energy: -164.418861 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -575.512367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512367 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.576 local terms energy: -162.207274 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -550.555443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.555443 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.043 local terms energy: -154.165656 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -550.935390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.935390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935390 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.041 local terms energy: -153.743556 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -535.239553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.239553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239553 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -148.907 Base-Backbone interact. energy: 2.432 local terms energy: -150.166151 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -44.408 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: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -523.524688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.524688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524688 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.002 local terms energy: -140.406816 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -499.207231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.207231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.207231 (E_RNA) where: Base-Base interactions energy: -360.215 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.054 local terms energy: -138.937818 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -505.829834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.829834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.829834 (E_RNA) where: Base-Base interactions energy: -359.606 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.081 local terms energy: -146.143655 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -476.353343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353343 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.036 local terms energy: -122.709045 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -124.306080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.306080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.306080 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -29.799 Base-Backbone interact. energy: -0.830 local terms energy: -77.027787 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: 4.710 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -564.479483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479483 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.034 local terms energy: -161.880742 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -571.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835300 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.002 local terms energy: -167.738283 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -548.187857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187857 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.121 local terms energy: -151.566992 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -546.765993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.765993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765993 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.009 local terms energy: -156.724949 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -532.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696763 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -152.820 Base-Backbone interact. energy: 1.981 local terms energy: -147.713643 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -527.988167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.988167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988167 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.002 local terms energy: -148.544122 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -493.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637917 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.242 local terms energy: -144.088026 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -499.189933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189933 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.296 local terms energy: -139.608271 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.579 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -496.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.392443 (E_RNA) where: Base-Base interactions energy: -356.268 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.414 local terms energy: -139.710325 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -133.035581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.035581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.035581 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -32.991 Base-Backbone interact. energy: -0.458 local terms energy: -91.575487 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.970 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -577.235478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235478 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.025 local terms energy: -174.223822 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -556.596582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596582 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.039 local terms energy: -157.160142 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -563.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537919 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.000 local terms energy: -165.495037 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -44.227 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -550.662910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.662910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662910 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.117 local terms energy: -148.668465 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -537.852341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852341 (E_RNA) where: Base-Base interactions energy: -391.001 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.006 local terms energy: -146.845178 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -522.586937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.586937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.586937 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.043 local terms energy: -142.479847 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -526.387017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.387017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387017 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.003 local terms energy: -147.454773 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -516.863000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.863000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.863000 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.185 local terms energy: -143.415554 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -485.807455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.807455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.807455 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.256 local terms energy: -147.752649 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -127.751412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.751412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.751412 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -38.624 Base-Backbone interact. energy: 0.585 local terms energy: -87.395845 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -582.311822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311822 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -171.224876 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.079 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -560.943026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.943026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943026 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.004 local terms energy: -159.046728 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -552.761324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761324 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.982 local terms energy: -149.141459 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -557.161427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161427 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.048 local terms energy: -151.544974 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -545.633864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633864 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.239 local terms energy: -153.515038 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -525.828079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.828079 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.280 local terms energy: -140.311704 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -522.715161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.715161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715161 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.043 local terms energy: -139.413371 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -523.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752776 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.271 local terms energy: -136.927767 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -506.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343707 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.113 local terms energy: -141.540266 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -130.800532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.800532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.800532 (E_RNA) where: Base-Base interactions energy: -41.986 where: short stacking energy: -35.673 Base-Backbone interact. energy: 0.050 local terms energy: -88.863952 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -12.850 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -586.408264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.408264 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.001 local terms energy: -170.960247 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.362 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: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -557.428364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428364 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.001 local terms energy: -159.930810 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -560.102181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102181 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.714 local terms energy: -161.048647 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.701 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -540.370901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370901 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.069239 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -536.679917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.679917 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.002 local terms energy: -141.613922 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -530.644371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644371 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.012 local terms energy: -145.781915 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -531.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471468 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.074 local terms energy: -152.257278 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -515.967957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.967957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967957 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.598 local terms energy: -138.062314 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -41.228 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -522.577690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.577690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577690 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -147.476 Base-Backbone interact. energy: 2.064 local terms energy: -145.734217 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -126.110185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.110185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.110185 (E_RNA) where: Base-Base interactions energy: -39.250 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.441 local terms energy: -86.419221 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: 4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -569.834103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834103 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.008 local terms energy: -167.440687 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.967 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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -558.331352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.331352 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.182 local terms energy: -149.755606 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -554.745152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745152 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.017 local terms energy: -151.129354 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -551.209011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209011 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.012 local terms energy: -154.694713 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -538.680785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680785 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.060 local terms energy: -152.131761 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -44.283 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -534.279582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.279582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279582 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.002 local terms energy: -150.961400 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -510.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.507421 (E_RNA) where: Base-Base interactions energy: -360.954 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.428 local terms energy: -149.126042 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -516.792460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.792460 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.124 local terms energy: -141.710997 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -513.193117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.193117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193117 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.002 local terms energy: -144.723581 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -44.416 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -136.337207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.337207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.337207 (E_RNA) where: Base-Base interactions energy: -47.131 where: short stacking energy: -37.495 Base-Backbone interact. energy: 0.209 local terms energy: -89.414546 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: 2.082 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -566.315075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315075 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.560024 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.412 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -555.032770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032770 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.002 local terms energy: -158.575386 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -558.795860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795860 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -155.429 Base-Backbone interact. energy: 0.412 local terms energy: -156.741106 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -549.853442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853442 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.014 local terms energy: -149.359622 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -542.696774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.696774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696774 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.004 local terms energy: -152.260611 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -529.027716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.027716 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.025 local terms energy: -143.078858 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -517.668678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.668678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668678 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.452 local terms energy: -144.190488 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -487.264179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.264179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264179 (E_RNA) where: Base-Base interactions energy: -352.815 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.131 local terms energy: -134.579279 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.807 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -488.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.971723 (E_RNA) where: Base-Base interactions energy: -355.543 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.001 local terms energy: -133.427194 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -45.874 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -128.485371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.485371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.485371 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.539 local terms energy: -76.194807 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -566.255103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255103 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.005 local terms energy: -160.379064 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -556.499866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.499866 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.014 local terms energy: -167.108004 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -552.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194559 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.042 local terms energy: -150.498315 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -45.976 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -537.243663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243663 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.126 local terms energy: -154.629214 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -536.220284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.220284 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -146.277 Base-Backbone interact. energy: 0.336 local terms energy: -148.303271 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -531.943638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.943638 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.008 local terms energy: -148.337342 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -509.993671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993671 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.040 local terms energy: -133.076576 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -512.050870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.050870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050870 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.495 local terms energy: -144.579080 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -470.356148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356148 (E_RNA) where: Base-Base interactions energy: -351.486 where: short stacking energy: -139.096 Base-Backbone interact. energy: 0.260 local terms energy: -119.130073 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.021 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -128.405939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.405939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.405939 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -44.329 Base-Backbone interact. energy: -0.152 local terms energy: -81.270031 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -567.342254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342254 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.158 local terms energy: -160.482864 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -557.943432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943432 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.006 local terms energy: -154.077032 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -556.713686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713686 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -157.495 Base-Backbone interact. energy: 0.379 local terms energy: -153.004761 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -544.440444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.440444 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.003 local terms energy: -151.089982 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -45.245 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: 494 Temperature: 1.100000 Total energy: -536.757797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757797 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.043 local terms energy: -153.147456 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -527.843007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843007 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.235 local terms energy: -145.687008 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -45.320 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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -520.857218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.857218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.857218 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.628 local terms energy: -145.965398 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -502.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139904 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -142.786 Base-Backbone interact. energy: 2.153 local terms energy: -138.063083 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -44.355 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -434.230567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.230567 (E_RNA) where: Base-Base interactions energy: -308.046 where: short stacking energy: -121.918 Base-Backbone interact. energy: -0.582 local terms energy: -125.602434 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -126.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.531841 (E_RNA) where: Base-Base interactions energy: -40.639 where: short stacking energy: -37.707 Base-Backbone interact. energy: -0.478 local terms energy: -85.769353 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -569.853311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853311 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.010 local terms energy: -166.675485 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.279 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -573.911372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911372 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.000 local terms energy: -166.053646 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -551.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333957 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.030 local terms energy: -150.615701 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -544.501627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501627 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.002 local terms energy: -162.881034 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -523.562356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562356 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.027 local terms energy: -134.577238 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -525.495055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495055 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.588 local terms energy: -141.726298 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -509.403290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.403290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403290 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.896 local terms energy: -144.042794 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -504.961758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.961758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961758 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -134.813 Base-Backbone interact. energy: -0.303 local terms energy: -142.640086 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -450.602632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.602632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.602632 (E_RNA) where: Base-Base interactions energy: -319.655 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.113 local terms energy: -130.834040 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -38.968 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -126.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.541262 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.280 local terms energy: -79.533061 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -572.505154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505154 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.002 local terms energy: -162.035104 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -46.476 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -560.718507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718507 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.003 local terms energy: -159.197684 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -553.927708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.927708 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.002 local terms energy: -162.896029 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -543.146412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146412 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.005 local terms energy: -151.194788 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -524.569423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569423 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.346 local terms energy: -145.818895 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -510.378660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.378660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.378660 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.020 local terms energy: -145.043438 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -532.022575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.022575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.022575 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.002 local terms energy: -136.873613 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -500.103568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103568 (E_RNA) where: Base-Base interactions energy: -354.582 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.027 local terms energy: -145.495061 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -43.784 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: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -474.372770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372770 (E_RNA) where: Base-Base interactions energy: -343.386 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.004 local terms energy: -130.982331 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -41.880 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -150.206572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.206572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.206572 (E_RNA) where: Base-Base interactions energy: -56.468 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.319 local terms energy: -93.420070 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -573.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275019 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.009 local terms energy: -167.888639 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.400 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -553.495501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.495501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.495501 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.004 local terms energy: -158.833937 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -562.228121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228121 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.011 local terms energy: -164.905488 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -545.333964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333964 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.001 local terms energy: -151.085736 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -546.569244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.569244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569244 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.001 local terms energy: -151.226436 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.803 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -541.183048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183048 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.041 local terms energy: -151.807526 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -498.614728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.614728 (E_RNA) where: Base-Base interactions energy: -361.987 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.262 local terms energy: -136.365307 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -496.487096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.487096 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.003 local terms energy: -123.173894 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -475.071536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.071536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.071536 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.565 local terms energy: -114.979061 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -37.470 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -138.962187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.962187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.962187 (E_RNA) where: Base-Base interactions energy: -54.658 where: short stacking energy: -43.289 Base-Backbone interact. energy: -0.348 local terms energy: -84.164305 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -553.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105857 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.615 local terms energy: -157.244588 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -566.325738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325738 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.002 local terms energy: -159.855549 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -545.331946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331946 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.030 local terms energy: -156.057539 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -553.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836862 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.423 local terms energy: -156.440490 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -47.494 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: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -525.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728561 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.002 local terms energy: -145.435305 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -533.990347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.990347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990347 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.008 local terms energy: -154.808471 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -500.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.590875 (E_RNA) where: Base-Base interactions energy: -364.921 where: short stacking energy: -134.194 Base-Backbone interact. energy: 1.344 local terms energy: -137.431398 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -467.371302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.371302 (E_RNA) where: Base-Base interactions energy: -333.769 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.109 local terms energy: -133.493320 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -485.437988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.437988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437988 (E_RNA) where: Base-Base interactions energy: -363.866 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.969 local terms energy: -120.603185 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -117.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.355960 (E_RNA) where: Base-Base interactions energy: -41.509 where: short stacking energy: -28.594 Base-Backbone interact. energy: 0.218 local terms energy: -76.064828 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -551.855952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855952 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.008 local terms energy: -159.888095 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -558.296475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296475 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.106 local terms energy: -149.035940 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -563.709781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709781 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.764 local terms energy: -164.570742 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -566.623644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623644 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.003 local terms energy: -163.332074 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.113 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: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -536.925212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.925212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.925212 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.006 local terms energy: -148.117709 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -511.369856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.369856 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.286 local terms energy: -137.525968 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -529.575450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.575450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575450 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -140.642 Base-Backbone interact. energy: 0.198 local terms energy: -155.894965 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -475.656011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.656011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656011 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.249 local terms energy: -133.615885 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -469.450732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.450732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.450732 (E_RNA) where: Base-Base interactions energy: -342.653 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.385 local terms energy: -126.412717 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -35.984 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -140.596866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.596866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.596866 (E_RNA) where: Base-Base interactions energy: -53.099 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.194 local terms energy: -87.304510 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: 2.355 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: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -564.067619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067619 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.380 local terms energy: -161.132733 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -554.098232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.098232 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.034 local terms energy: -153.486983 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -553.260493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260493 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.001 local terms energy: -147.611252 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.687 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: 500 Temperature: 1.050000 Total energy: -562.895868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895868 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.123 local terms energy: -161.606265 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -544.536156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536156 (E_RNA) where: Base-Base interactions energy: -386.024 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.294 local terms energy: -158.217705 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.196 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: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -530.005365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.005365 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.028 local terms energy: -142.449950 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -531.041982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.041982 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.086 local terms energy: -139.822236 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -45.140 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -479.896548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.896548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.896548 (E_RNA) where: Base-Base interactions energy: -342.369 where: short stacking energy: -127.173 Base-Backbone interact. energy: 3.099 local terms energy: -140.626554 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -40.084 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: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -504.868991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868991 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.017 local terms energy: -142.563198 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -136.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.718080 (E_RNA) where: Base-Base interactions energy: -52.035 where: short stacking energy: -49.867 Base-Backbone interact. energy: -1.253 local terms energy: -83.430102 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -13.316 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -557.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852474 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.414 local terms energy: -157.988891 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -557.298004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298004 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.075 local terms energy: -152.299200 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -567.467459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467459 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.047 local terms energy: -162.901316 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -547.218115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218115 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.001 local terms energy: -154.308066 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -46.015 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: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -542.805895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805895 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.003 local terms energy: -152.032915 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -525.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374395 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -150.210 Base-Backbone interact. energy: 0.275 local terms energy: -137.916167 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -517.463263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463263 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.012 local terms energy: -143.979656 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -43.801 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -460.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.233296 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.688 local terms energy: -134.597132 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.668 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -471.215474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.215474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.215474 (E_RNA) where: Base-Base interactions energy: -331.689 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.105 local terms energy: -139.421013 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -131.126657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126657 (E_RNA) where: Base-Base interactions energy: -37.134 where: short stacking energy: -32.339 Base-Backbone interact. energy: 0.002 local terms energy: -93.994806 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19510308 moves confirmed later: 21523080 all moves confirmed: 41033388 percent of confirmed moves: 5.129174 current total energy: -535.524850 recalc. total energy: -535.524850 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17526624 moves confirmed later: 18836506 all moves confirmed: 36363130 percent of confirmed moves: 4.545391 current total energy: -512.672553 recalc. total energy: -512.672553 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17627263 moves confirmed later: 18997926 all moves confirmed: 36625189 percent of confirmed moves: 4.578149 current total energy: -515.012426 recalc. total energy: -515.012426 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21112087 moves confirmed later: 23755046 all moves confirmed: 44867133 percent of confirmed moves: 5.608392 current total energy: -515.649756 recalc. total energy: -515.649756 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20859331 moves confirmed later: 23226072 all moves confirmed: 44085403 percent of confirmed moves: 5.510675 current total energy: -501.544061 recalc. total energy: -501.544061 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 19003294 moves confirmed later: 20970952 all moves confirmed: 39974246 percent of confirmed moves: 4.996781 current total energy: -457.586888 recalc. total energy: -457.586888 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17719979 moves confirmed later: 19133818 all moves confirmed: 36853797 percent of confirmed moves: 4.606725 current total energy: -441.124628 recalc. total energy: -441.124628 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19529682 moves confirmed later: 21491790 all moves confirmed: 41021472 percent of confirmed moves: 5.127684 current total energy: -413.621066 recalc. total energy: -413.621066 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 19000131 moves confirmed later: 20895203 all moves confirmed: 39895334 percent of confirmed moves: 4.986917 current total energy: -399.487141 recalc. total energy: -399.487141 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 52719249 moves confirmed later: 64267577 all moves confirmed: 116986826 percent of confirmed moves: 14.623353 current total energy: -38.227035 recalc. total energy: -38.227035 out arg RESULTS//1/3d_siRNA_2-b305177d_01 Time of doing 8000000 iterations: 8925.986 seconds