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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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-b46be2c0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA_2-b46be2c0/inputs/seq.fa: 2 curr_seq: _AACUUUAUUUCUACUCUUCCU_ curr_seq: _GAAGAGUAGAAAUAAAGUUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AACUUUAUUUCUACUCUUCCU chainId: B, chainSeq: GAAGAGUAGAAAUAAAGUUCC 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: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -98.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598805 (E_RNA) where: Base-Base interactions energy: 1.168 where: short stacking energy: 1.168 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: 64.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -233.087040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.087040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.087040 (E_RNA) where: Base-Base interactions energy: -102.638 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.068 local terms energy: -130.789775 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -223.984705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.984705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.984705 (E_RNA) where: Base-Base interactions energy: -95.446 where: short stacking energy: -90.415 Base-Backbone interact. energy: -1.141 local terms energy: -127.397600 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -22.096 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -215.141750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.141750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.141750 (E_RNA) where: Base-Base interactions energy: -100.543 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.003 local terms energy: -114.955371 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -225.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.507019 (E_RNA) where: Base-Base interactions energy: -111.188 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.413 local terms energy: -113.905686 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -184.084286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.084286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.084286 (E_RNA) where: Base-Base interactions energy: -72.141 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.084 local terms energy: -112.135421 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -155.906773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.906773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.906773 (E_RNA) where: Base-Base interactions energy: -51.967 where: short stacking energy: -47.979 Base-Backbone interact. energy: -1.201 local terms energy: -102.739136 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -155.006340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.006340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.006340 (E_RNA) where: Base-Base interactions energy: -55.136 where: short stacking energy: -49.291 Base-Backbone interact. energy: -0.417 local terms energy: -99.453276 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -183.703882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.703882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.703882 (E_RNA) where: Base-Base interactions energy: -88.926 where: short stacking energy: -54.106 Base-Backbone interact. energy: -0.604 local terms energy: -94.173516 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -128.026840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.026840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026840 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -37.305 Base-Backbone interact. energy: -0.045 local terms energy: -86.272720 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -129.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.737901 (E_RNA) where: Base-Base interactions energy: -43.121 where: short stacking energy: -41.183 Base-Backbone interact. energy: 1.205 local terms energy: -87.822322 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -279.888036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.888036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.888036 (E_RNA) where: Base-Base interactions energy: -151.550 where: short stacking energy: -96.157 Base-Backbone interact. energy: -0.491 local terms energy: -127.846991 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.307 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -203.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.284185 (E_RNA) where: Base-Base interactions energy: -84.044 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.018 local terms energy: -119.222359 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -238.040808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.040808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.040808 (E_RNA) where: Base-Base interactions energy: -126.039 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.466 local terms energy: -111.535343 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -253.087738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.087738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.087738 (E_RNA) where: Base-Base interactions energy: -141.718 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.226 local terms energy: -111.389482 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -161.077087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.077087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.077087 (E_RNA) where: Base-Base interactions energy: -55.013 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.511 local terms energy: -105.553304 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -5.056 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -159.283526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.283526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.283526 (E_RNA) where: Base-Base interactions energy: -54.069 where: short stacking energy: -52.023 Base-Backbone interact. energy: -1.349 local terms energy: -103.865450 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -9.243 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -153.015774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.015774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.015774 (E_RNA) where: Base-Base interactions energy: -63.068 where: short stacking energy: -46.206 Base-Backbone interact. energy: -0.452 local terms energy: -89.495639 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -177.244397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.244397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.244397 (E_RNA) where: Base-Base interactions energy: -86.541 where: short stacking energy: -46.018 Base-Backbone interact. energy: -0.730 local terms energy: -89.973732 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -5.956 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -138.338208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.338208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.338208 (E_RNA) where: Base-Base interactions energy: -54.904 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.508 local terms energy: -82.926331 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -131.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.193592 (E_RNA) where: Base-Base interactions energy: -60.534 where: short stacking energy: -39.938 Base-Backbone interact. energy: -1.172 local terms energy: -69.488097 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -347.578920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578920 (E_RNA) where: Base-Base interactions energy: -212.357 where: short stacking energy: -106.085 Base-Backbone interact. energy: -0.561 local terms energy: -134.660502 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -273.086817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.086817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.086817 (E_RNA) where: Base-Base interactions energy: -154.755 where: short stacking energy: -87.178 Base-Backbone interact. energy: -0.535 local terms energy: -117.797017 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -283.293759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.293759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.293759 (E_RNA) where: Base-Base interactions energy: -170.952 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.355 local terms energy: -111.986164 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -279.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.555039 (E_RNA) where: Base-Base interactions energy: -168.266 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.520 local terms energy: -110.769002 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -166.423955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.423955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.423955 (E_RNA) where: Base-Base interactions energy: -64.311 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.079 local terms energy: -102.033958 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -158.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.761150 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -42.380 Base-Backbone interact. energy: -0.375 local terms energy: -96.156974 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -216.748425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.748425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.748425 (E_RNA) where: Base-Base interactions energy: -112.550 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.465 local terms energy: -103.733788 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -157.857297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.857297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.857297 (E_RNA) where: Base-Base interactions energy: -72.135 where: short stacking energy: -36.780 Base-Backbone interact. energy: -1.769 local terms energy: -83.953030 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -125.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.779886 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.458 local terms energy: -86.267002 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -11.848 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -121.360046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.360046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.360046 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -24.476 Base-Backbone interact. energy: -0.457 local terms energy: -82.109295 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -376.213629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.213629 (E_RNA) where: Base-Base interactions energy: -240.057 where: short stacking energy: -124.220 Base-Backbone interact. energy: 0.476 local terms energy: -136.632794 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -319.592183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.592183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.592183 (E_RNA) where: Base-Base interactions energy: -184.704 where: short stacking energy: -114.746 Base-Backbone interact. energy: -1.158 local terms energy: -133.730341 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -33.560 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -316.130725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130725 (E_RNA) where: Base-Base interactions energy: -198.955 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.192 local terms energy: -116.984196 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -287.430073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.430073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.430073 (E_RNA) where: Base-Base interactions energy: -173.781 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.182 local terms energy: -113.466583 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -169.220481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.220481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.220481 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -50.887 Base-Backbone interact. energy: -0.771 local terms energy: -102.372949 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -8.665 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -260.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.231494 (E_RNA) where: Base-Base interactions energy: -154.592 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.201 local terms energy: -105.438503 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -152.414673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.414673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.414673 (E_RNA) where: Base-Base interactions energy: -54.890 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.156 local terms energy: -97.368474 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: 5.988 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -132.875667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.875667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.875667 (E_RNA) where: Base-Base interactions energy: -41.935 where: short stacking energy: -28.314 Base-Backbone interact. energy: -1.297 local terms energy: -90.874692 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: 10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -136.507560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.507560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.507560 (E_RNA) where: Base-Base interactions energy: -53.588 where: short stacking energy: -52.873 Base-Backbone interact. energy: 1.455 local terms energy: -84.993431 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -130.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.523525 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -29.499 Base-Backbone interact. energy: 0.639 local terms energy: -88.936243 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -389.571402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.571402 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.990 local terms energy: -140.488442 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -32.923 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -326.781688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.781688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.781688 (E_RNA) where: Base-Base interactions energy: -183.933 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.022 local terms energy: -143.222371 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -280.993122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.993122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.993122 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.328 local terms energy: -100.259259 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -293.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225438 (E_RNA) where: Base-Base interactions energy: -161.904 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.082 local terms energy: -131.239462 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -285.909358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.909358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.909358 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -77.226 Base-Backbone interact. energy: -1.072 local terms energy: -115.940199 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -21.621 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -157.059114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.059114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.059114 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -48.117 Base-Backbone interact. energy: -0.367 local terms energy: -91.603535 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -164.331536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.331536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.331536 (E_RNA) where: Base-Base interactions energy: -60.479 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.303 local terms energy: -103.549550 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -7.718 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -126.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.086867 (E_RNA) where: Base-Base interactions energy: -48.539 where: short stacking energy: -36.857 Base-Backbone interact. energy: -0.586 local terms energy: -76.962150 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -120.703081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703081 (E_RNA) where: Base-Base interactions energy: -39.492 where: short stacking energy: -20.289 Base-Backbone interact. energy: 1.748 local terms energy: -82.959362 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: 3.986 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: 6 Temperature: 1.350000 Total energy: -121.744762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.744762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.744762 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -26.227 Base-Backbone interact. energy: 0.356 local terms energy: -86.014591 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: 3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -380.166285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.166285 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.404 local terms energy: -145.649040 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -32.916 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -332.871050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.871050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.871050 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.516 local terms energy: -122.694236 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -315.700765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.700765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.700765 (E_RNA) where: Base-Base interactions energy: -189.023 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.204 local terms energy: -126.474019 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -318.667892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.667892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.667892 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.408 local terms energy: -120.038035 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -269.280869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.280869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.280869 (E_RNA) where: Base-Base interactions energy: -156.103 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.916 local terms energy: -112.262505 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -14.343 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -151.798981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.798981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.798981 (E_RNA) where: Base-Base interactions energy: -52.076 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.082 local terms energy: -99.641083 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: 0.489 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -149.974820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.974820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.974820 (E_RNA) where: Base-Base interactions energy: -61.283 where: short stacking energy: -58.578 Base-Backbone interact. energy: 1.176 local terms energy: -91.348156 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -164.991104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.991104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.991104 (E_RNA) where: Base-Base interactions energy: -72.632 where: short stacking energy: -48.495 Base-Backbone interact. energy: -1.161 local terms energy: -91.198349 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -2.758 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -139.522893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.522893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.522893 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.818 local terms energy: -73.913850 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -146.911244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.911244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.911244 (E_RNA) where: Base-Base interactions energy: -58.061 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.303 local terms energy: -88.547610 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -377.774268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.774268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774268 (E_RNA) where: Base-Base interactions energy: -240.035 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.117 local terms energy: -137.936422 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.630 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: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -345.519934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.519934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.519934 (E_RNA) where: Base-Base interactions energy: -214.044 where: short stacking energy: -102.621 Base-Backbone interact. energy: -0.337 local terms energy: -131.139531 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -335.739577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.739577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.739577 (E_RNA) where: Base-Base interactions energy: -213.947 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.043 local terms energy: -121.749235 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -306.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.505353 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.170 local terms energy: -119.042907 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -271.448817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.448817 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -78.820 Base-Backbone interact. energy: -0.019 local terms energy: -115.257941 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -226.932790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.932790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.932790 (E_RNA) where: Base-Base interactions energy: -117.628 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.231 local terms energy: -109.073740 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -135.189769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189769 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -32.855 Base-Backbone interact. energy: 1.480 local terms energy: -94.817237 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.400 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: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -141.662593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.662593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.662593 (E_RNA) where: Base-Base interactions energy: -63.441 where: short stacking energy: -33.868 Base-Backbone interact. energy: -0.317 local terms energy: -78.357639 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: 1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -160.987509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987509 (E_RNA) where: Base-Base interactions energy: -78.105 where: short stacking energy: -50.828 Base-Backbone interact. energy: 1.478 local terms energy: -84.360314 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -123.138983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.138983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.138983 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -8.554 Base-Backbone interact. energy: -2.283 local terms energy: -84.774370 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 3.280 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -371.981624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981624 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.204 local terms energy: -139.398401 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -36.279 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: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -385.533823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.533823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533823 (E_RNA) where: Base-Base interactions energy: -254.271 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.154 local terms energy: -131.108925 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -31.784 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -344.178807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.178807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.178807 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.257 local terms energy: -123.836078 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -293.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.917221 (E_RNA) where: Base-Base interactions energy: -164.669 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.296 local terms energy: -128.951964 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -298.273997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.273997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.273997 (E_RNA) where: Base-Base interactions energy: -186.291 where: short stacking energy: -71.227 Base-Backbone interact. energy: -1.265 local terms energy: -110.718089 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -218.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.130532 (E_RNA) where: Base-Base interactions energy: -127.256 where: short stacking energy: -63.781 Base-Backbone interact. energy: -1.172 local terms energy: -89.702290 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -151.807391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.807391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.807391 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.075 local terms energy: -80.659321 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -141.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.139318 (E_RNA) where: Base-Base interactions energy: -57.252 where: short stacking energy: -44.270 Base-Backbone interact. energy: 1.015 local terms energy: -86.285683 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -131.516341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.516341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.516341 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.539 local terms energy: -91.914597 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -126.661125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.661125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.661125 (E_RNA) where: Base-Base interactions energy: -40.326 where: short stacking energy: -36.720 Base-Backbone interact. energy: 1.246 local terms energy: -87.581411 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -371.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.215683 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.167 local terms energy: -117.603736 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -374.429171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.429171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.429171 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.621 local terms energy: -140.877871 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -27.483 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -335.901712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.901712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.901712 (E_RNA) where: Base-Base interactions energy: -213.724 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.280 local terms energy: -121.897850 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -339.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.660875 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -102.483 Base-Backbone interact. energy: -1.201 local terms energy: -127.386580 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -306.619699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.619699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619699 (E_RNA) where: Base-Base interactions energy: -188.230 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.414 local terms energy: -117.975477 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -15.589 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -167.233638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.233638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.233638 (E_RNA) where: Base-Base interactions energy: -77.677 where: short stacking energy: -49.214 Base-Backbone interact. energy: 0.786 local terms energy: -90.343158 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -2.292 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.087612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.087612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.087612 (E_RNA) where: Base-Base interactions energy: -78.844 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.168 local terms energy: -86.075525 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -141.974793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.974793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.974793 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -33.560 Base-Backbone interact. energy: -0.803 local terms energy: -91.485271 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -150.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.455195 (E_RNA) where: Base-Base interactions energy: -66.592 where: short stacking energy: -44.580 Base-Backbone interact. energy: -1.637 local terms energy: -82.226084 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -7.345 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -140.547738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.547738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.547738 (E_RNA) where: Base-Base interactions energy: -55.020 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.334 local terms energy: -85.194269 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.210781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210781 (E_RNA) where: Base-Base interactions energy: -243.257 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.294 local terms energy: -136.660058 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -366.102501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.102501 (E_RNA) where: Base-Base interactions energy: -231.221 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.448 local terms energy: -134.434235 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -25.123 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -355.142450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.142450 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.275 local terms energy: -133.861725 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -329.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.528529 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -82.356 Base-Backbone interact. energy: -0.734 local terms energy: -104.885622 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -328.278814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.278814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.278814 (E_RNA) where: Base-Base interactions energy: -201.477 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.767 local terms energy: -126.034702 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -24.595 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: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -173.218550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.218550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.218550 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.709 local terms energy: -85.552921 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -138.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.673068 (E_RNA) where: Base-Base interactions energy: -52.111 where: short stacking energy: -44.834 Base-Backbone interact. energy: 0.725 local terms energy: -87.367066 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: 2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -131.308459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.308459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.308459 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -39.182 Base-Backbone interact. energy: 1.315 local terms energy: -93.748317 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -133.811339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.811339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.811339 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.462 local terms energy: -96.732055 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -0.049 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.840738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.840738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.840738 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.827 local terms energy: -72.031457 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: 6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -382.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.557575 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -110.698 Base-Backbone interact. energy: -1.907 local terms energy: -141.707925 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -359.367366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.367366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.367366 (E_RNA) where: Base-Base interactions energy: -224.876 where: short stacking energy: -104.650 Base-Backbone interact. energy: 1.209 local terms energy: -135.700730 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -359.591480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591480 (E_RNA) where: Base-Base interactions energy: -220.993 where: short stacking energy: -106.048 Base-Backbone interact. energy: -0.494 local terms energy: -138.104276 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -346.897744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897744 (E_RNA) where: Base-Base interactions energy: -233.867 where: short stacking energy: -91.676 Base-Backbone interact. energy: 3.025 local terms energy: -116.055608 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -19.547 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -332.535839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.535839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.535839 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.451 local terms energy: -117.118110 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -32.806 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -181.352470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.352470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.352470 (E_RNA) where: Base-Base interactions energy: -95.950 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.193 local terms energy: -85.209487 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -140.077791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.077791 (E_RNA) where: Base-Base interactions energy: -51.752 where: short stacking energy: -39.293 Base-Backbone interact. energy: -1.688 local terms energy: -86.638070 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -140.116318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.116318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.116318 (E_RNA) where: Base-Base interactions energy: -47.770 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.649 local terms energy: -91.697041 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -149.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.314442 (E_RNA) where: Base-Base interactions energy: -60.919 where: short stacking energy: -28.075 Base-Backbone interact. energy: 3.113 local terms energy: -91.507951 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -117.961729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.961729 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -24.661 Base-Backbone interact. energy: 0.370 local terms energy: -76.492605 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: 6.370 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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -388.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166390 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -122.609 Base-Backbone interact. energy: -1.013 local terms energy: -134.409371 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -395.630879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.630879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.630879 (E_RNA) where: Base-Base interactions energy: -254.535 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.245 local terms energy: -140.851430 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -356.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.633365 (E_RNA) where: Base-Base interactions energy: -221.535 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.243 local terms energy: -134.854743 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -357.521198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.521198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.521198 (E_RNA) where: Base-Base interactions energy: -245.189 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.172 local terms energy: -112.160697 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -374.718305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.718305 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -105.506 Base-Backbone interact. energy: 0.822 local terms energy: -138.019689 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -34.323 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -161.458862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.458862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.458862 (E_RNA) where: Base-Base interactions energy: -49.280 where: short stacking energy: -43.427 Base-Backbone interact. energy: -1.114 local terms energy: -111.064163 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -143.495966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.495966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.495966 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.366 local terms energy: -99.996116 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -148.153686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.153686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.153686 (E_RNA) where: Base-Base interactions energy: -50.193 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.346 local terms energy: -97.614840 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -148.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.642056 (E_RNA) where: Base-Base interactions energy: -57.821 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.518 local terms energy: -90.302994 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -127.794951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.794951 (E_RNA) where: Base-Base interactions energy: -50.279 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.945 local terms energy: -76.570866 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -2.090 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: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.646079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.646079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.646079 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -117.582 Base-Backbone interact. energy: -1.392 local terms energy: -146.518779 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.017 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: 14 Temperature: 0.950000 Total energy: -398.564774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.564774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.564774 (E_RNA) where: Base-Base interactions energy: -269.484 where: short stacking energy: -120.182 Base-Backbone interact. energy: -1.656 local terms energy: -127.424766 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -359.825791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.825791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825791 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -108.442 Base-Backbone interact. energy: -1.330 local terms energy: -136.537582 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -29.184 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -357.790394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.790394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.790394 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -92.386 Base-Backbone interact. energy: 1.430 local terms energy: -119.340493 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -365.282812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.282812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.282812 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -102.302 Base-Backbone interact. energy: -1.321 local terms energy: -115.229382 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -26.865 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -172.237207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.237207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.237207 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.298 local terms energy: -99.095117 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -144.762316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.762316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.762316 (E_RNA) where: Base-Base interactions energy: -56.171 where: short stacking energy: -36.474 Base-Backbone interact. energy: -0.798 local terms energy: -87.793614 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -13.142 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -127.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.753134 (E_RNA) where: Base-Base interactions energy: -43.176 where: short stacking energy: -30.526 Base-Backbone interact. energy: -1.043 local terms energy: -84.416436 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -138.924319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.924319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.924319 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -20.960 Base-Backbone interact. energy: -0.942 local terms energy: -85.911445 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -110.568380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.568380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.568380 (E_RNA) where: Base-Base interactions energy: -31.848 where: short stacking energy: -24.606 Base-Backbone interact. energy: -0.297 local terms energy: -78.423862 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: 7.836 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -388.255394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.255394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.255394 (E_RNA) where: Base-Base interactions energy: -247.809 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.079 local terms energy: -140.367506 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -407.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.792422 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.339 local terms energy: -137.321928 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.459 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -372.433558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.433558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433558 (E_RNA) where: Base-Base interactions energy: -242.690 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.073 local terms energy: -129.670669 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -386.928556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.928556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.928556 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.168 local terms energy: -129.872603 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -341.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.025670 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -88.885 Base-Backbone interact. energy: 0.233 local terms energy: -122.893736 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -15.580 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -203.492415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.492415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.492415 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -57.406 Base-Backbone interact. energy: -1.475 local terms energy: -102.994406 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -160.561307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.561307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.561307 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.376 local terms energy: -96.250590 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -142.716311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.716311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.716311 (E_RNA) where: Base-Base interactions energy: -64.447 where: short stacking energy: -48.410 Base-Backbone interact. energy: 0.025 local terms energy: -78.294682 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -140.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.358348 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -43.075 Base-Backbone interact. energy: -0.165 local terms energy: -83.202995 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -127.312321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.312321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.312321 (E_RNA) where: Base-Base interactions energy: -47.070 where: short stacking energy: -30.201 Base-Backbone interact. energy: 1.400 local terms energy: -81.642955 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: 4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -418.677339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.677339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.677339 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.399 local terms energy: -142.755042 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -385.354655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.354655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.354655 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.147 local terms energy: -131.201470 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -35.548 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -409.820528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.820528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820528 (E_RNA) where: Base-Base interactions energy: -265.737 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.246 local terms energy: -143.837736 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.305 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -378.445475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.445475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445475 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.053 local terms energy: -136.884092 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -324.735855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.735855 (E_RNA) where: Base-Base interactions energy: -205.265 where: short stacking energy: -95.412 Base-Backbone interact. energy: -1.238 local terms energy: -118.350497 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -223.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.751007 (E_RNA) where: Base-Base interactions energy: -122.576 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.825 local terms energy: -102.678603 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -144.239138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.239138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.239138 (E_RNA) where: Base-Base interactions energy: -42.326 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.481 local terms energy: -101.432242 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -3.621 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -145.754680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.754680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.754680 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -43.166 Base-Backbone interact. energy: -0.604 local terms energy: -95.602365 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -138.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.867884 (E_RNA) where: Base-Base interactions energy: -49.512 where: short stacking energy: -35.763 Base-Backbone interact. energy: 0.770 local terms energy: -90.126003 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -118.741456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.741456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.741456 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -32.252 Base-Backbone interact. energy: 3.447 local terms energy: -82.004572 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: 8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -442.963641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.963641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.963641 (E_RNA) where: Base-Base interactions energy: -298.739 where: short stacking energy: -127.827 Base-Backbone interact. energy: 1.952 local terms energy: -146.742746 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -447.300457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.300457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300457 (E_RNA) where: Base-Base interactions energy: -312.924 where: short stacking energy: -125.275 Base-Backbone interact. energy: 0.288 local terms energy: -134.663875 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -365.174264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.174264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.174264 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.657 local terms energy: -136.995358 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -386.357428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357428 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.870 local terms energy: -138.974853 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -294.138506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.138506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.138506 (E_RNA) where: Base-Base interactions energy: -172.393 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.111 local terms energy: -122.811464 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -232.829327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.829327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.829327 (E_RNA) where: Base-Base interactions energy: -115.019 where: short stacking energy: -68.045 Base-Backbone interact. energy: 0.847 local terms energy: -120.197220 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -183.455670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.455670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.455670 (E_RNA) where: Base-Base interactions energy: -87.125 where: short stacking energy: -50.949 Base-Backbone interact. energy: -0.042 local terms energy: -96.288966 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -131.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.052041 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -37.151 Base-Backbone interact. energy: 0.083 local terms energy: -87.323525 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -142.659213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.659213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.659213 (E_RNA) where: Base-Base interactions energy: -58.727 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.078 local terms energy: -83.854437 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: 5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -135.742107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.742107 (E_RNA) where: Base-Base interactions energy: -54.040 where: short stacking energy: -54.040 Base-Backbone interact. energy: 3.092 local terms energy: -84.794214 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -441.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437585 (E_RNA) where: Base-Base interactions energy: -300.398 where: short stacking energy: -128.532 Base-Backbone interact. energy: 1.624 local terms energy: -142.998682 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -416.323980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.323980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.323980 (E_RNA) where: Base-Base interactions energy: -269.083 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.636 local terms energy: -146.604825 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -387.242143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.242143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.242143 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.191 local terms energy: -131.731788 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -355.211017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.211017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.211017 (E_RNA) where: Base-Base interactions energy: -237.896 where: short stacking energy: -116.449 Base-Backbone interact. energy: 0.106 local terms energy: -117.421156 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -31.366 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -355.074734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.074734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074734 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.564 local terms energy: -120.047763 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -283.670289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.670289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.670289 (E_RNA) where: Base-Base interactions energy: -183.447 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.262 local terms energy: -99.960523 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -163.772532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.772532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.772532 (E_RNA) where: Base-Base interactions energy: -71.816 where: short stacking energy: -52.506 Base-Backbone interact. energy: 0.571 local terms energy: -94.022152 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -154.668714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.668714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.668714 (E_RNA) where: Base-Base interactions energy: -76.893 where: short stacking energy: -55.669 Base-Backbone interact. energy: -2.172 local terms energy: -75.603529 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -2.067 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -136.221414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.221414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.221414 (E_RNA) where: Base-Base interactions energy: -54.872 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.552 local terms energy: -80.796741 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -122.709113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.709113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.709113 (E_RNA) where: Base-Base interactions energy: -40.973 where: short stacking energy: -26.262 Base-Backbone interact. energy: 0.026 local terms energy: -81.762640 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: 5.066 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: 19 Temperature: 0.900000 Total energy: -444.701784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.701784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.701784 (E_RNA) where: Base-Base interactions energy: -290.441 where: short stacking energy: -118.022 Base-Backbone interact. energy: 0.407 local terms energy: -154.667656 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -443.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.415980 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -136.446 Base-Backbone interact. energy: 0.534 local terms energy: -133.768097 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -389.792754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.792754 (E_RNA) where: Base-Base interactions energy: -254.592 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.473 local terms energy: -134.727663 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -31.435 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -361.200360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.200360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.200360 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.067 local terms energy: -138.033854 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -333.164591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.164591 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.495 local terms energy: -126.024889 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -30.777 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -282.823866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.823866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.823866 (E_RNA) where: Base-Base interactions energy: -185.503 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.752 local terms energy: -99.961638 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -166.786085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.786085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.786085 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.600 local terms energy: -85.514416 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -163.326214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.326214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.326214 (E_RNA) where: Base-Base interactions energy: -56.360 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.285 local terms energy: -106.680929 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -146.758023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.758023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.758023 (E_RNA) where: Base-Base interactions energy: -47.571 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.625 local terms energy: -98.561919 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -118.273678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.273678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.273678 (E_RNA) where: Base-Base interactions energy: -52.031 where: short stacking energy: -22.775 Base-Backbone interact. energy: -0.773 local terms energy: -65.469279 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: 10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -453.199221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.199221 (E_RNA) where: Base-Base interactions energy: -302.686 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.619 local terms energy: -149.893747 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -428.811453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.811453 (E_RNA) where: Base-Base interactions energy: -283.981 where: short stacking energy: -113.735 Base-Backbone interact. energy: 0.982 local terms energy: -145.812814 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -402.820299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.820299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.820299 (E_RNA) where: Base-Base interactions energy: -277.619 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.270 local terms energy: -124.931550 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -353.554659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.554659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.554659 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -105.518 Base-Backbone interact. energy: -1.056 local terms energy: -122.718552 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -353.976222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.976222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.976222 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -94.263 Base-Backbone interact. energy: -1.191 local terms energy: -106.315946 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -307.704791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.704791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.704791 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.591 local terms energy: -116.532436 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -153.810749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.810749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.810749 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.367 local terms energy: -82.884675 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -3.419 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -132.616714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.616714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.616714 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -37.829 Base-Backbone interact. energy: 5.921 local terms energy: -95.319839 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -3.073 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -119.835197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.835197 (E_RNA) where: Base-Base interactions energy: -35.159 where: short stacking energy: -33.285 Base-Backbone interact. energy: -0.216 local terms energy: -84.460020 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -131.209119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.209119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.209119 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -45.294 Base-Backbone interact. energy: 0.258 local terms energy: -86.173533 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -461.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.152371 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.134 local terms energy: -140.828042 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -426.486560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.486560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.486560 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.659 local terms energy: -139.977338 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -397.114253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114253 (E_RNA) where: Base-Base interactions energy: -262.838 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.501 local terms energy: -133.774801 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -365.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.913665 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.771 local terms energy: -132.997626 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -372.889247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.889247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.889247 (E_RNA) where: Base-Base interactions energy: -234.681 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.228 local terms energy: -137.981140 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -321.003106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.003106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.003106 (E_RNA) where: Base-Base interactions energy: -199.218 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.828 local terms energy: -120.957480 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -137.866018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.866018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.866018 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.190 local terms energy: -90.470560 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: 0.558 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -156.808372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.808372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.808372 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -48.854 Base-Backbone interact. energy: 2.182 local terms energy: -86.459089 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -136.481145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.481145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.481145 (E_RNA) where: Base-Base interactions energy: -49.135 where: short stacking energy: -40.295 Base-Backbone interact. energy: 0.028 local terms energy: -87.534400 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -118.756641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.756641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.756641 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -35.528 Base-Backbone interact. energy: -0.798 local terms energy: -81.570430 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -449.613974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.613974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.613974 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.479 local terms energy: -135.617301 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -453.017689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.017689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.017689 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -119.062 Base-Backbone interact. energy: -2.160 local terms energy: -157.534919 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -401.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.918137 (E_RNA) where: Base-Base interactions energy: -273.141 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.802 local terms energy: -127.974777 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -375.369032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.369032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.369032 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.014 local terms energy: -108.113306 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -385.455759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.455759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.455759 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.531 local terms energy: -131.912952 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -339.546981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.546981 (E_RNA) where: Base-Base interactions energy: -213.796 where: short stacking energy: -89.475 Base-Backbone interact. energy: -1.163 local terms energy: -124.587334 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -154.734214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.734214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.734214 (E_RNA) where: Base-Base interactions energy: -60.540 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.847 local terms energy: -93.347306 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -160.893054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.893054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.893054 (E_RNA) where: Base-Base interactions energy: -63.063 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.463 local terms energy: -97.366908 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -130.015769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.015769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.015769 (E_RNA) where: Base-Base interactions energy: -55.760 where: short stacking energy: -33.058 Base-Backbone interact. energy: -0.354 local terms energy: -73.901898 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 4.264 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: 22 Temperature: 1.350000 Total energy: -132.134698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.134698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.134698 (E_RNA) where: Base-Base interactions energy: -47.895 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.181 local terms energy: -84.058759 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -457.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.730998 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.390 local terms energy: -144.078996 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -435.710199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.710199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710199 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.428 local terms energy: -144.267284 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -397.329522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.329522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.329522 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.654 local terms energy: -137.010823 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -399.351936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.351936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.351936 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -111.394 Base-Backbone interact. energy: 3.152 local terms energy: -123.446772 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -343.917991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.917991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.917991 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -108.771 Base-Backbone interact. energy: 1.735 local terms energy: -112.527444 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -327.006297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.006297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.006297 (E_RNA) where: Base-Base interactions energy: -216.555 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.237 local terms energy: -110.213626 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -164.871465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.871465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.871465 (E_RNA) where: Base-Base interactions energy: -72.213 where: short stacking energy: -52.522 Base-Backbone interact. energy: 2.187 local terms energy: -96.244886 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -136.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.875195 (E_RNA) where: Base-Base interactions energy: -60.925 where: short stacking energy: -55.482 Base-Backbone interact. energy: 0.540 local terms energy: -76.490240 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -2.469 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -137.447867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.447867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.447867 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -27.893 Base-Backbone interact. energy: -0.545 local terms energy: -89.782268 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: 3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -130.477757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.477757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.477757 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -28.076 Base-Backbone interact. energy: 0.066 local terms energy: -90.059977 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: 8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -449.572849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.572849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572849 (E_RNA) where: Base-Base interactions energy: -297.925 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.529 local terms energy: -151.118727 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -436.612240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.612240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.612240 (E_RNA) where: Base-Base interactions energy: -287.747 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.203 local terms energy: -148.661469 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -38.399 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -418.603854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.603854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.603854 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -120.753 Base-Backbone interact. energy: -0.282 local terms energy: -139.687851 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -356.683312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.683312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.683312 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -104.765 Base-Backbone interact. energy: 3.284 local terms energy: -126.866705 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -374.518337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.518337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518337 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.142 local terms energy: -115.775048 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -331.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319156 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -90.692 Base-Backbone interact. energy: 0.482 local terms energy: -109.983849 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -28.089 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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -155.901243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.901243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.901243 (E_RNA) where: Base-Base interactions energy: -60.381 where: short stacking energy: -45.299 Base-Backbone interact. energy: 1.836 local terms energy: -97.356237 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -171.061981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.061981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.061981 (E_RNA) where: Base-Base interactions energy: -72.863 where: short stacking energy: -33.825 Base-Backbone interact. energy: -1.000 local terms energy: -97.199516 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -125.715198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.715198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.715198 (E_RNA) where: Base-Base interactions energy: -51.232 where: short stacking energy: -34.267 Base-Backbone interact. energy: 2.429 local terms energy: -77.330807 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: 3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.586819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.586819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.586819 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -33.417 Base-Backbone interact. energy: -1.449 local terms energy: -76.246708 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -459.318486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.318486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.318486 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.533 local terms energy: -155.044088 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -42.338 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -406.251933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.251933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.251933 (E_RNA) where: Base-Base interactions energy: -277.429 where: short stacking energy: -107.357 Base-Backbone interact. energy: -1.112 local terms energy: -127.711700 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -430.765498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.765498 (E_RNA) where: Base-Base interactions energy: -291.425 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.512 local terms energy: -138.827747 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -400.367256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.367256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.367256 (E_RNA) where: Base-Base interactions energy: -270.958 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.529 local terms energy: -128.879830 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -364.923845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923845 (E_RNA) where: Base-Base interactions energy: -235.409 where: short stacking energy: -97.824 Base-Backbone interact. energy: 2.319 local terms energy: -131.834008 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -28.104 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -329.028359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.028359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.028359 (E_RNA) where: Base-Base interactions energy: -208.726 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.187 local terms energy: -120.114890 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -145.902206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.902206 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -22.407 Base-Backbone interact. energy: -0.752 local terms energy: -82.685235 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: 8.474 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -141.774289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.774289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.774289 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -49.453 Base-Backbone interact. energy: 0.050 local terms energy: -92.623152 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -137.454049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.454049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.454049 (E_RNA) where: Base-Base interactions energy: -45.690 where: short stacking energy: -21.145 Base-Backbone interact. energy: -0.344 local terms energy: -91.421001 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -117.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.956229 (E_RNA) where: Base-Base interactions energy: -31.313 where: short stacking energy: -25.315 Base-Backbone interact. energy: -0.236 local terms energy: -86.407294 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -3.459 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -461.129361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.129361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.129361 (E_RNA) where: Base-Base interactions energy: -308.254 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.322 local terms energy: -152.552878 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -37.983 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -440.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.299519 (E_RNA) where: Base-Base interactions energy: -307.419 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.313 local terms energy: -132.567120 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -405.874169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.874169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.874169 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.526 local terms energy: -140.970896 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -369.160533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.160533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.160533 (E_RNA) where: Base-Base interactions energy: -237.295 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.540 local terms energy: -131.325638 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.013 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -358.980055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.980055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.980055 (E_RNA) where: Base-Base interactions energy: -238.297 where: short stacking energy: -83.716 Base-Backbone interact. energy: 0.246 local terms energy: -120.929240 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -325.944934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.944934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.944934 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -90.385 Base-Backbone interact. energy: -0.278 local terms energy: -105.216156 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -139.339760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.339760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.339760 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.214 local terms energy: -95.414371 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -144.649280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.649280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.649280 (E_RNA) where: Base-Base interactions energy: -58.734 where: short stacking energy: -46.548 Base-Backbone interact. energy: 1.265 local terms energy: -87.180933 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -2.370 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -124.860494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.860494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.860494 (E_RNA) where: Base-Base interactions energy: -31.380 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.351 local terms energy: -93.129917 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -4.435 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -124.662273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.662273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.662273 (E_RNA) where: Base-Base interactions energy: -76.211 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.543 local terms energy: -47.907889 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: 7.348 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -459.158542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.158542 (E_RNA) where: Base-Base interactions energy: -312.049 where: short stacking energy: -131.025 Base-Backbone interact. energy: -1.146 local terms energy: -146.870511 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -428.629781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.629781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.629781 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.855 local terms energy: -131.409587 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -417.960755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.960755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960755 (E_RNA) where: Base-Base interactions energy: -283.881 where: short stacking energy: -121.250 Base-Backbone interact. energy: 1.743 local terms energy: -135.822596 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -360.306216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.306216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.306216 (E_RNA) where: Base-Base interactions energy: -227.007 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.579 local terms energy: -132.720551 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -29.380 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -331.219050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219050 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -90.584 Base-Backbone interact. energy: 0.069 local terms energy: -116.486656 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -343.774740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.774740 (E_RNA) where: Base-Base interactions energy: -228.295 where: short stacking energy: -97.662 Base-Backbone interact. energy: -1.536 local terms energy: -113.944057 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -147.486693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.486693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.486693 (E_RNA) where: Base-Base interactions energy: -58.471 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.368 local terms energy: -91.453198 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -150.023033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.023033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.023033 (E_RNA) where: Base-Base interactions energy: -60.744 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.697 local terms energy: -88.582710 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: 3.486 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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -149.655352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.655352 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -46.450 Base-Backbone interact. energy: -0.166 local terms energy: -96.436689 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -4.208 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -117.444868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.444868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.444868 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -26.580 Base-Backbone interact. energy: 0.244 local terms energy: -77.446331 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: 3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -467.039681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.039681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.039681 (E_RNA) where: Base-Base interactions energy: -321.466 where: short stacking energy: -121.607 Base-Backbone interact. energy: 0.345 local terms energy: -145.919095 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -457.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.605961 (E_RNA) where: Base-Base interactions energy: -305.879 where: short stacking energy: -129.822 Base-Backbone interact. energy: 0.222 local terms energy: -151.948603 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -437.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713846 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.619 local terms energy: -139.853140 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -23.385 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -370.221483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.221483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.221483 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.727 local terms energy: -128.855119 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -346.063866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.063866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.063866 (E_RNA) where: Base-Base interactions energy: -221.130 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.110 local terms energy: -124.823653 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -337.393060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393060 (E_RNA) where: Base-Base interactions energy: -224.705 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.750 local terms energy: -113.696544 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -142.481381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.481381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.481381 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.755 local terms energy: -94.874702 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -156.266756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.266756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.266756 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -46.388 Base-Backbone interact. energy: 1.318 local terms energy: -89.046432 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -131.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.297650 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.299 local terms energy: -84.237806 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -114.112229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.112229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.112229 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -35.479 Base-Backbone interact. energy: -0.412 local terms energy: -67.197810 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: 4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -464.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356799 (E_RNA) where: Base-Base interactions energy: -313.738 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.603 local terms energy: -151.174866 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -432.665026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.665026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665026 (E_RNA) where: Base-Base interactions energy: -291.836 where: short stacking energy: -121.746 Base-Backbone interact. energy: 2.171 local terms energy: -143.171661 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -436.046138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.046138 (E_RNA) where: Base-Base interactions energy: -288.839 where: short stacking energy: -125.858 Base-Backbone interact. energy: 0.777 local terms energy: -147.984156 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -360.855776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.855776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.855776 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -106.958 Base-Backbone interact. energy: 1.463 local terms energy: -116.808292 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -21.502 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -355.449234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.449234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.449234 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.525 local terms energy: -124.226062 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -34.646 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -322.328759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.328759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.328759 (E_RNA) where: Base-Base interactions energy: -213.285 where: short stacking energy: -83.461 Base-Backbone interact. energy: 0.097 local terms energy: -109.466445 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -209.041585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.041585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.041585 (E_RNA) where: Base-Base interactions energy: -108.756 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.092 local terms energy: -100.193208 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -14.688 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: 29 Temperature: 1.250000 Total energy: -152.779286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.779286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.779286 (E_RNA) where: Base-Base interactions energy: -54.733 where: short stacking energy: -49.304 Base-Backbone interact. energy: 0.280 local terms energy: -103.242645 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -142.229507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.229507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.229507 (E_RNA) where: Base-Base interactions energy: -55.416 where: short stacking energy: -28.249 Base-Backbone interact. energy: 2.070 local terms energy: -88.883587 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -0.691 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -114.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.341591 (E_RNA) where: Base-Base interactions energy: -40.786 where: short stacking energy: -34.737 Base-Backbone interact. energy: 1.040 local terms energy: -74.595608 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -472.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.927111 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.471 local terms energy: -148.674042 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -37.990 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -463.666366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.666366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.666366 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.381 local terms energy: -143.485265 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -402.884166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.884166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.884166 (E_RNA) where: Base-Base interactions energy: -282.232 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.320 local terms energy: -120.332053 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -27.330 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -428.808903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.808903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808903 (E_RNA) where: Base-Base interactions energy: -288.466 where: short stacking energy: -128.407 Base-Backbone interact. energy: -0.818 local terms energy: -139.524891 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -336.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.123269 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.500 local terms energy: -125.758385 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -325.763018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.763018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.763018 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -90.614 Base-Backbone interact. energy: -1.377 local terms energy: -98.579944 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -192.450469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.450469 (E_RNA) where: Base-Base interactions energy: -107.704 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.507 local terms energy: -84.239316 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -147.327914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.327914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.327914 (E_RNA) where: Base-Base interactions energy: -59.556 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.221 local terms energy: -87.551495 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -140.377277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.377277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.377277 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -49.388 Base-Backbone interact. energy: -1.106 local terms energy: -78.856837 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -1.044 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -120.639946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639946 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -20.553 Base-Backbone interact. energy: -0.370 local terms energy: -76.949208 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: 7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -461.041731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.041731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.041731 (E_RNA) where: Base-Base interactions energy: -325.988 where: short stacking energy: -133.572 Base-Backbone interact. energy: -0.975 local terms energy: -134.078621 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -451.215936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.215936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.215936 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -111.467 Base-Backbone interact. energy: 0.467 local terms energy: -144.606841 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -32.407 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -384.254365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.254365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254365 (E_RNA) where: Base-Base interactions energy: -253.423 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.077 local terms energy: -130.754803 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -433.945007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.945007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.945007 (E_RNA) where: Base-Base interactions energy: -302.127 where: short stacking energy: -124.733 Base-Backbone interact. energy: 0.804 local terms energy: -133.459600 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -356.940543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.940543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.940543 (E_RNA) where: Base-Base interactions energy: -238.442 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.147 local terms energy: -120.325864 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -321.149407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149407 (E_RNA) where: Base-Base interactions energy: -201.879 where: short stacking energy: -88.696 Base-Backbone interact. energy: -1.356 local terms energy: -117.913702 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -191.576605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.576605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.576605 (E_RNA) where: Base-Base interactions energy: -86.547 where: short stacking energy: -47.201 Base-Backbone interact. energy: -0.253 local terms energy: -105.148483 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -133.771939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.771939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.771939 (E_RNA) where: Base-Base interactions energy: -51.663 where: short stacking energy: -38.148 Base-Backbone interact. energy: -1.539 local terms energy: -80.777362 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -130.884015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.884015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.884015 (E_RNA) where: Base-Base interactions energy: -30.460 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.377 local terms energy: -100.046762 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -7.100 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -113.824616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.824616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.824616 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.693 local terms energy: -78.375501 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -481.436407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436407 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -126.292 Base-Backbone interact. energy: 2.364 local terms energy: -147.991986 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.549 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -448.133068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.133068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.133068 (E_RNA) where: Base-Base interactions energy: -301.101 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.626 local terms energy: -146.405812 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -33.272 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -449.891292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.891292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891292 (E_RNA) where: Base-Base interactions energy: -299.172 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.553 local terms energy: -150.166185 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -387.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.572389 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -102.814 Base-Backbone interact. energy: 0.173 local terms energy: -115.045304 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -370.386938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386938 (E_RNA) where: Base-Base interactions energy: -237.670 where: short stacking energy: -103.956 Base-Backbone interact. energy: 0.808 local terms energy: -135.750513 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -317.141490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.141490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.141490 (E_RNA) where: Base-Base interactions energy: -194.528 where: short stacking energy: -89.446 Base-Backbone interact. energy: 0.699 local terms energy: -123.312106 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -177.773091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.773091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.773091 (E_RNA) where: Base-Base interactions energy: -80.412 where: short stacking energy: -44.484 Base-Backbone interact. energy: -0.291 local terms energy: -97.069797 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -145.286991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.286991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.286991 (E_RNA) where: Base-Base interactions energy: -53.009 where: short stacking energy: -38.299 Base-Backbone interact. energy: 1.321 local terms energy: -93.599513 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -150.439700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.439700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.439700 (E_RNA) where: Base-Base interactions energy: -63.964 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.501 local terms energy: -85.975078 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -122.784371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.784371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.784371 (E_RNA) where: Base-Base interactions energy: -43.573 where: short stacking energy: -36.265 Base-Backbone interact. energy: -1.290 local terms energy: -77.921639 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: 0.507 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -477.194345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.194345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.194345 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.565 local terms energy: -138.026715 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -463.585468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.585468 (E_RNA) where: Base-Base interactions energy: -311.095 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.665 local terms energy: -151.825965 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -434.887175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.887175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.887175 (E_RNA) where: Base-Base interactions energy: -309.406 where: short stacking energy: -136.193 Base-Backbone interact. energy: -1.403 local terms energy: -124.077865 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -370.299422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.299422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.299422 (E_RNA) where: Base-Base interactions energy: -242.565 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.191 local terms energy: -127.543587 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -363.226731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226731 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.558 local terms energy: -119.917870 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -330.389977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.389977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.389977 (E_RNA) where: Base-Base interactions energy: -209.170 where: short stacking energy: -97.502 Base-Backbone interact. energy: 2.615 local terms energy: -125.520189 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -172.596412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.596412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.596412 (E_RNA) where: Base-Base interactions energy: -92.159 where: short stacking energy: -41.193 Base-Backbone interact. energy: 1.491 local terms energy: -81.927996 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -131.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.297503 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.176 local terms energy: -94.016660 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -5.163 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -142.232492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.232492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.232492 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.139 local terms energy: -88.554519 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -127.571531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.571531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.571531 (E_RNA) where: Base-Base interactions energy: -54.682 where: short stacking energy: -25.804 Base-Backbone interact. energy: -0.207 local terms energy: -72.682885 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: 7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -478.460822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.460822 (E_RNA) where: Base-Base interactions energy: -338.488 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.563 local terms energy: -140.047078 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -475.038075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.038075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.038075 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -134.981 Base-Backbone interact. energy: 0.363 local terms energy: -149.860265 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -441.898829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.898829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.898829 (E_RNA) where: Base-Base interactions energy: -300.545 where: short stacking energy: -116.596 Base-Backbone interact. energy: 2.619 local terms energy: -143.972498 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -374.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.396098 (E_RNA) where: Base-Base interactions energy: -251.678 where: short stacking energy: -101.868 Base-Backbone interact. energy: 0.607 local terms energy: -123.325068 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -26.390 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -318.664324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.664324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.664324 (E_RNA) where: Base-Base interactions energy: -217.220 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.323 local terms energy: -101.121227 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -19.817 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -304.902801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.902801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902801 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.269 local terms energy: -107.545964 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -141.044274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.044274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.044274 (E_RNA) where: Base-Base interactions energy: -58.799 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.521 local terms energy: -81.724527 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -158.071112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.071112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.071112 (E_RNA) where: Base-Base interactions energy: -79.026 where: short stacking energy: -60.352 Base-Backbone interact. energy: -1.203 local terms energy: -77.842417 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -164.456111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.456111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456111 (E_RNA) where: Base-Base interactions energy: -78.395 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.082 local terms energy: -85.979934 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -143.953033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.953033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.953033 (E_RNA) where: Base-Base interactions energy: -69.446 where: short stacking energy: -33.027 Base-Backbone interact. energy: 0.799 local terms energy: -75.305690 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -463.774319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.774319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.774319 (E_RNA) where: Base-Base interactions energy: -321.539 where: short stacking energy: -124.014 Base-Backbone interact. energy: -1.336 local terms energy: -143.533392 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -476.048781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048781 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -142.576 Base-Backbone interact. energy: 0.325 local terms energy: -142.468706 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -43.744 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -437.687379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.687379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.687379 (E_RNA) where: Base-Base interactions energy: -300.757 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.768 local terms energy: -136.162382 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -367.572456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.572456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.572456 (E_RNA) where: Base-Base interactions energy: -243.393 where: short stacking energy: -90.005 Base-Backbone interact. energy: 0.963 local terms energy: -125.142789 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -338.105544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.105544 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -82.022 Base-Backbone interact. energy: -2.156 local terms energy: -120.084969 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -25.090 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -273.419626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.419626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.419626 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -87.914 Base-Backbone interact. energy: -0.444 local terms energy: -112.249100 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -144.054104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.054104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.054104 (E_RNA) where: Base-Base interactions energy: -42.412 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.607 local terms energy: -101.035101 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -1.049 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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -147.108158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.108158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.108158 (E_RNA) where: Base-Base interactions energy: -58.729 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.349 local terms energy: -88.030325 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -2.030 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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -158.746668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.746668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.746668 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -37.381 Base-Backbone interact. energy: -0.557 local terms energy: -89.243962 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -1.025 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -137.490322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.490322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.490322 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.311 local terms energy: -93.125601 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -489.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.810390 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.009 local terms energy: -152.496758 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.174 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -460.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.076305 (E_RNA) where: Base-Base interactions energy: -316.056 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.587 local terms energy: -143.433407 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -383.234162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.234162 (E_RNA) where: Base-Base interactions energy: -259.687 where: short stacking energy: -109.308 Base-Backbone interact. energy: 1.121 local terms energy: -124.668240 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -430.832938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832938 (E_RNA) where: Base-Base interactions energy: -284.721 where: short stacking energy: -124.470 Base-Backbone interact. energy: -1.133 local terms energy: -144.979752 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -374.439545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.439545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.439545 (E_RNA) where: Base-Base interactions energy: -236.635 where: short stacking energy: -89.744 Base-Backbone interact. energy: 2.286 local terms energy: -140.089790 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -298.023388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.023388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.023388 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.065 local terms energy: -106.955301 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -25.588 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -160.759487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.759487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.759487 (E_RNA) where: Base-Base interactions energy: -68.866 where: short stacking energy: -24.707 Base-Backbone interact. energy: -1.371 local terms energy: -90.523346 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: 0.828 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -135.436382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.436382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.436382 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -31.544 Base-Backbone interact. energy: -1.405 local terms energy: -70.114107 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -168.389584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.389584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.389584 (E_RNA) where: Base-Base interactions energy: -85.742 where: short stacking energy: -54.208 Base-Backbone interact. energy: -1.219 local terms energy: -81.428304 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -5.013 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -133.665169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.665169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.665169 (E_RNA) where: Base-Base interactions energy: -38.263 where: short stacking energy: -20.373 Base-Backbone interact. energy: -0.338 local terms energy: -95.064410 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -484.046001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046001 (E_RNA) where: Base-Base interactions energy: -331.903 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.086 local terms energy: -152.057148 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.428 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -487.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.165206 (E_RNA) where: Base-Base interactions energy: -338.068 where: short stacking energy: -131.125 Base-Backbone interact. energy: 0.679 local terms energy: -149.776556 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -389.544950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.544950 (E_RNA) where: Base-Base interactions energy: -266.496 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.186 local terms energy: -122.862597 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -30.094 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -409.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.257414 (E_RNA) where: Base-Base interactions energy: -276.964 where: short stacking energy: -109.655 Base-Backbone interact. energy: 3.950 local terms energy: -136.243132 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -342.737485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737485 (E_RNA) where: Base-Base interactions energy: -233.426 where: short stacking energy: -92.529 Base-Backbone interact. energy: 0.553 local terms energy: -109.864515 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -312.316131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.316131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.316131 (E_RNA) where: Base-Base interactions energy: -194.046 where: short stacking energy: -95.877 Base-Backbone interact. energy: -1.880 local terms energy: -116.389963 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -150.333413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.333413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.333413 (E_RNA) where: Base-Base interactions energy: -57.150 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.239 local terms energy: -93.264946 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -142.381857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.381857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.381857 (E_RNA) where: Base-Base interactions energy: -53.425 where: short stacking energy: -37.754 Base-Backbone interact. energy: 1.436 local terms energy: -90.393538 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -142.673868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.673868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.673868 (E_RNA) where: Base-Base interactions energy: -50.433 where: short stacking energy: -27.618 Base-Backbone interact. energy: -0.876 local terms energy: -91.364059 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -121.814302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.814302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.814302 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -19.045 Base-Backbone interact. energy: 0.396 local terms energy: -89.131986 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.675 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: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -501.744914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744914 (E_RNA) where: Base-Base interactions energy: -352.413 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.448 local terms energy: -148.884185 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -40.263 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -481.081307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.081307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081307 (E_RNA) where: Base-Base interactions energy: -330.910 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.112 local terms energy: -150.059209 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.880 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: 38 Temperature: 1.000000 Total energy: -436.681755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.681755 (E_RNA) where: Base-Base interactions energy: -288.618 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.394 local terms energy: -147.669969 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.545 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: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -380.476930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476930 (E_RNA) where: Base-Base interactions energy: -253.425 where: short stacking energy: -114.607 Base-Backbone interact. energy: 0.295 local terms energy: -127.347602 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -25.498 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -337.364682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.364682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.364682 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.352 local terms energy: -135.296891 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -311.251130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.251130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.251130 (E_RNA) where: Base-Base interactions energy: -198.367 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.231 local terms energy: -112.653220 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -16.180 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -142.963949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.963949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.963949 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -36.386 Base-Backbone interact. energy: -0.854 local terms energy: -98.151067 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -152.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.780486 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.655 local terms energy: -78.281764 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: 6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -138.074653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.074653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.074653 (E_RNA) where: Base-Base interactions energy: -63.690 where: short stacking energy: -26.385 Base-Backbone interact. energy: -0.769 local terms energy: -73.615949 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 5.873 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -118.927092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.927092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.927092 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.523 local terms energy: -83.663018 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -502.185112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.185112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185112 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -138.543 Base-Backbone interact. energy: 0.885 local terms energy: -152.207941 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -18.880 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -481.746370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.746370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.746370 (E_RNA) where: Base-Base interactions energy: -329.889 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.220 local terms energy: -151.637270 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -44.156 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -450.771990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.771990 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.306 local terms energy: -142.886204 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -38.702 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -389.503539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.503539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.503539 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -121.779 Base-Backbone interact. energy: 1.099 local terms energy: -124.508858 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -344.935289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935289 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -100.256 Base-Backbone interact. energy: 0.234 local terms energy: -117.001033 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -23.004 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -302.778739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.778739 (E_RNA) where: Base-Base interactions energy: -199.397 where: short stacking energy: -90.442 Base-Backbone interact. energy: -0.643 local terms energy: -102.738568 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -147.564363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.564363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.564363 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -45.285 Base-Backbone interact. energy: -0.208 local terms energy: -86.778004 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -4.037 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: 39 Temperature: 1.250000 Total energy: -156.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.886437 (E_RNA) where: Base-Base interactions energy: -60.782 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.337 local terms energy: -95.767432 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -131.141096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.141096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.141096 (E_RNA) where: Base-Base interactions energy: -51.059 where: short stacking energy: -33.931 Base-Backbone interact. energy: 0.116 local terms energy: -80.198542 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: 8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -121.265796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.265796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.265796 (E_RNA) where: Base-Base interactions energy: -47.622 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.303 local terms energy: -73.340719 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: 5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -491.387087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.387087 (E_RNA) where: Base-Base interactions energy: -347.524 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.020 local terms energy: -143.842351 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -41.869 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: 40 Temperature: 0.950000 Total energy: -487.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.627357 (E_RNA) where: Base-Base interactions energy: -333.373 where: short stacking energy: -133.196 Base-Backbone interact. energy: -1.271 local terms energy: -152.983900 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -403.283401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.283401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.283401 (E_RNA) where: Base-Base interactions energy: -263.011 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.096 local terms energy: -140.176317 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.124 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -430.526065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526065 (E_RNA) where: Base-Base interactions energy: -293.430 where: short stacking energy: -114.511 Base-Backbone interact. energy: 0.378 local terms energy: -137.474163 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -354.120100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.120100 (E_RNA) where: Base-Base interactions energy: -227.567 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.280 local terms energy: -126.273111 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -32.321 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -318.353743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.353743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.353743 (E_RNA) where: Base-Base interactions energy: -194.301 where: short stacking energy: -84.976 Base-Backbone interact. energy: 0.445 local terms energy: -124.497540 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -19.315 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -142.871188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.871188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.871188 (E_RNA) where: Base-Base interactions energy: -52.043 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.587 local terms energy: -90.241257 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -146.094142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.094142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.094142 (E_RNA) where: Base-Base interactions energy: -50.978 where: short stacking energy: -33.583 Base-Backbone interact. energy: -0.423 local terms energy: -94.692808 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -6.505 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -132.822878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.822878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.822878 (E_RNA) where: Base-Base interactions energy: -46.314 where: short stacking energy: -31.913 Base-Backbone interact. energy: -0.358 local terms energy: -86.150660 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -126.317496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.317496 (E_RNA) where: Base-Base interactions energy: -56.947 where: short stacking energy: -47.903 Base-Backbone interact. energy: -1.031 local terms energy: -68.339733 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -2.408 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -500.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746644 (E_RNA) where: Base-Base interactions energy: -336.783 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.023 local terms energy: -163.940921 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -489.760259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760259 (E_RNA) where: Base-Base interactions energy: -332.506 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.362 local terms energy: -156.891722 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -395.810223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.810223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.810223 (E_RNA) where: Base-Base interactions energy: -251.148 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.775 local terms energy: -143.887312 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -443.653044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.653044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.653044 (E_RNA) where: Base-Base interactions energy: -313.172 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.375 local terms energy: -130.105533 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -37.772 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -338.088451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.088451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.088451 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.247 local terms energy: -120.390886 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -29.764 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: 41 Temperature: 1.150000 Total energy: -302.670721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.670721 (E_RNA) where: Base-Base interactions energy: -191.060 where: short stacking energy: -76.074 Base-Backbone interact. energy: 0.903 local terms energy: -112.513775 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -18.734 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -164.474309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.474309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.474309 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -41.614 Base-Backbone interact. energy: -2.073 local terms energy: -88.386992 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -132.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.694763 (E_RNA) where: Base-Base interactions energy: -45.562 where: short stacking energy: -35.686 Base-Backbone interact. energy: -0.927 local terms energy: -86.205259 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -137.446520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.446520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.446520 (E_RNA) where: Base-Base interactions energy: -54.365 where: short stacking energy: -45.522 Base-Backbone interact. energy: -0.889 local terms energy: -83.411318 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -125.727749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.727749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.727749 (E_RNA) where: Base-Base interactions energy: -41.580 where: short stacking energy: -34.317 Base-Backbone interact. energy: -0.627 local terms energy: -83.520765 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: 4.356 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -486.716199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.716199 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -141.802 Base-Backbone interact. energy: 0.113 local terms energy: -141.441591 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.685 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -495.491559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.491559 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.075 local terms energy: -151.050005 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -452.395682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.395682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.395682 (E_RNA) where: Base-Base interactions energy: -319.842 where: short stacking energy: -136.497 Base-Backbone interact. energy: -1.072 local terms energy: -131.480958 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -363.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.668792 (E_RNA) where: Base-Base interactions energy: -236.728 where: short stacking energy: -102.457 Base-Backbone interact. energy: -1.119 local terms energy: -125.822108 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -28.175 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -307.465937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.465937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.465937 (E_RNA) where: Base-Base interactions energy: -190.470 where: short stacking energy: -91.494 Base-Backbone interact. energy: -1.280 local terms energy: -115.716706 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -305.750537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.750537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.750537 (E_RNA) where: Base-Base interactions energy: -209.319 where: short stacking energy: -90.676 Base-Backbone interact. energy: 0.919 local terms energy: -97.350822 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -16.220 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: 42 Temperature: 1.200000 Total energy: -174.964672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.964672 (E_RNA) where: Base-Base interactions energy: -76.198 where: short stacking energy: -28.753 Base-Backbone interact. energy: -1.223 local terms energy: -97.544076 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -154.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.274422 (E_RNA) where: Base-Base interactions energy: -58.481 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.267 local terms energy: -95.526378 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -141.321432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.321432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.321432 (E_RNA) where: Base-Base interactions energy: -57.218 where: short stacking energy: -45.278 Base-Backbone interact. energy: -0.097 local terms energy: -84.006800 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -122.140054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.140054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.140054 (E_RNA) where: Base-Base interactions energy: -43.343 where: short stacking energy: -34.068 Base-Backbone interact. energy: 0.420 local terms energy: -79.216375 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: 9.766 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -494.315954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.315954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.315954 (E_RNA) where: Base-Base interactions energy: -339.894 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.625 local terms energy: -153.797024 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.499 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -487.775178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.775178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.775178 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.243 local terms energy: -158.601693 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.189 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -462.136422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.136422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.136422 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -143.802 Base-Backbone interact. energy: 1.386 local terms energy: -137.098578 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -373.481608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.481608 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.150 local terms energy: -133.385653 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -312.987566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.987566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.987566 (E_RNA) where: Base-Base interactions energy: -189.169 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.869 local terms energy: -122.949310 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -28.007 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -321.307626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.307626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.307626 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -82.300 Base-Backbone interact. energy: 0.731 local terms energy: -104.587586 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -144.234644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.234644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.234644 (E_RNA) where: Base-Base interactions energy: -70.334 where: short stacking energy: -42.452 Base-Backbone interact. energy: -1.758 local terms energy: -72.142247 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: 6.264 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -147.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.200885 (E_RNA) where: Base-Base interactions energy: -58.667 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.284 local terms energy: -89.597030 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -129.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.256806 (E_RNA) where: Base-Base interactions energy: -36.405 where: short stacking energy: -30.342 Base-Backbone interact. energy: 0.988 local terms energy: -93.839535 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: 11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -116.359514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.359514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.359514 (E_RNA) where: Base-Base interactions energy: -36.987 where: short stacking energy: -30.520 Base-Backbone interact. energy: 0.932 local terms energy: -80.304771 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -5.613 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -512.327573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.327573 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -146.637 Base-Backbone interact. energy: 0.327 local terms energy: -160.730221 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.003 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -494.548140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.548140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.548140 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.493 local terms energy: -152.080966 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -42.603 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -460.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.554036 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.072 local terms energy: -137.034063 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -373.495405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.495405 (E_RNA) where: Base-Base interactions energy: -243.284 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.716 local terms energy: -129.494817 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -336.617781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.617781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.617781 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.267 local terms energy: -125.498394 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -311.190815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.190815 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.400 local terms energy: -107.817164 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -160.477724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.477724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.477724 (E_RNA) where: Base-Base interactions energy: -57.983 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.864 local terms energy: -102.409710 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -232.756107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.756107 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.154 local terms energy: -98.216801 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -11.762 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -130.992022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.992022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.992022 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -35.413 Base-Backbone interact. energy: 1.589 local terms energy: -84.787024 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -19.154 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -126.156570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.156570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.156570 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -34.074 Base-Backbone interact. energy: 1.899 local terms energy: -70.976011 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: 5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -522.833661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.833661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833661 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -147.185 Base-Backbone interact. energy: 0.583 local terms energy: -153.419890 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -489.528216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.528216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.528216 (E_RNA) where: Base-Base interactions energy: -333.979 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.022 local terms energy: -155.527790 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -467.885871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.885871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885871 (E_RNA) where: Base-Base interactions energy: -331.428 where: short stacking energy: -139.400 Base-Backbone interact. energy: 0.368 local terms energy: -136.825676 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -384.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.900814 (E_RNA) where: Base-Base interactions energy: -268.267 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.538 local terms energy: -116.095594 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -347.769795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.769795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.769795 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.127 local terms energy: -108.837892 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -22.516 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -292.423711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.423711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.423711 (E_RNA) where: Base-Base interactions energy: -191.370 where: short stacking energy: -89.477 Base-Backbone interact. energy: 0.500 local terms energy: -101.554415 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -161.159256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.159256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.159256 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.855 local terms energy: -85.097459 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -266.689800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.689800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.689800 (E_RNA) where: Base-Base interactions energy: -176.976 where: short stacking energy: -73.087 Base-Backbone interact. energy: 0.199 local terms energy: -90.510990 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -134.917332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.917332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.917332 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.413 local terms energy: -76.049435 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -126.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.022970 (E_RNA) where: Base-Base interactions energy: -34.659 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.333 local terms energy: -91.030683 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -527.939554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.939554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.939554 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.264 local terms energy: -150.820555 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -45.263 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -493.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.085913 (E_RNA) where: Base-Base interactions energy: -347.459 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.159 local terms energy: -145.467570 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -451.990713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.990713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.990713 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -132.514 Base-Backbone interact. energy: 1.590 local terms energy: -141.989820 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -376.124984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.124984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124984 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -96.298 Base-Backbone interact. energy: -2.074 local terms energy: -126.322118 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -24.937 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -358.055272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.055272 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -93.713 Base-Backbone interact. energy: 1.658 local terms energy: -125.098297 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -264.412476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.412476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.412476 (E_RNA) where: Base-Base interactions energy: -166.226 where: short stacking energy: -66.997 Base-Backbone interact. energy: 2.190 local terms energy: -100.376755 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -14.487 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -289.547109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.547109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.547109 (E_RNA) where: Base-Base interactions energy: -173.587 where: short stacking energy: -89.173 Base-Backbone interact. energy: 0.900 local terms energy: -116.860155 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -154.856866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.856866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.856866 (E_RNA) where: Base-Base interactions energy: -62.174 where: short stacking energy: -39.139 Base-Backbone interact. energy: -0.125 local terms energy: -92.558066 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: 1.760 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -120.695599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.695599 (E_RNA) where: Base-Base interactions energy: -37.617 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.350 local terms energy: -82.728337 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -128.612220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612220 (E_RNA) where: Base-Base interactions energy: -48.642 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.145 local terms energy: -80.365972 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -520.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243040 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.052 local terms energy: -152.283068 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -43.437 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -501.458912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458912 (E_RNA) where: Base-Base interactions energy: -351.653 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.147 local terms energy: -149.658320 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.653 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -448.478094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.478094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.478094 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -132.671 Base-Backbone interact. energy: 1.687 local terms energy: -134.912397 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.459 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -368.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.574634 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.335 local terms energy: -127.768854 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -341.350272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.350272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.350272 (E_RNA) where: Base-Base interactions energy: -225.998 where: short stacking energy: -89.499 Base-Backbone interact. energy: -0.715 local terms energy: -114.636993 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -314.515668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.515668 (E_RNA) where: Base-Base interactions energy: -191.764 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.502 local terms energy: -122.249646 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -27.632 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -252.958069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.958069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.958069 (E_RNA) where: Base-Base interactions energy: -150.199 where: short stacking energy: -60.003 Base-Backbone interact. energy: -0.807 local terms energy: -102.356728 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -137.846728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.846728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.846728 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.488 local terms energy: -88.562866 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -137.186642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186642 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.311 local terms energy: -93.035425 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -127.327284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.327284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.327284 (E_RNA) where: Base-Base interactions energy: -52.488 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.436 local terms energy: -74.402677 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -0.566 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -523.084392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.084392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084392 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.192 local terms energy: -157.105278 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -500.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843176 (E_RNA) where: Base-Base interactions energy: -341.544 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.126 local terms energy: -159.173485 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -462.040345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.040345 (E_RNA) where: Base-Base interactions energy: -326.139 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.263 local terms energy: -135.638975 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -387.389951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.389951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389951 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -95.309 Base-Backbone interact. energy: 0.681 local terms energy: -126.123673 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -372.595645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.595645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.595645 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.585 local terms energy: -119.282947 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -313.742844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.742844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742844 (E_RNA) where: Base-Base interactions energy: -207.444 where: short stacking energy: -94.493 Base-Backbone interact. energy: 1.407 local terms energy: -108.745821 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -236.884226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.884226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.884226 (E_RNA) where: Base-Base interactions energy: -130.978 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.261 local terms energy: -106.181409 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -149.668010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.668010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.668010 (E_RNA) where: Base-Base interactions energy: -56.289 where: short stacking energy: -51.466 Base-Backbone interact. energy: 0.206 local terms energy: -93.584755 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -144.638027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.638027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.638027 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.612 local terms energy: -77.275951 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.015 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -125.205830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.205830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.205830 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -36.360 Base-Backbone interact. energy: 0.294 local terms energy: -81.828002 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -0.932 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) out arg RESULTS//1/3d_siRNA_2-b46be2c0_01 ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -521.494331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494331 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.261 local terms energy: -150.149646 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -495.581872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.581872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.581872 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.224 local terms energy: -143.501235 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -45.235 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -455.770299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.770299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.770299 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.141 local terms energy: -138.453719 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.426 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -364.675772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.675772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.675772 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -98.501 Base-Backbone interact. energy: 1.660 local terms energy: -126.115606 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -374.879018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.879018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.879018 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -111.046 Base-Backbone interact. energy: 0.872 local terms energy: -116.264949 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.969 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -279.082919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.082919 (E_RNA) where: Base-Base interactions energy: -160.041 where: short stacking energy: -79.686 Base-Backbone interact. energy: -1.093 local terms energy: -117.949157 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -253.275979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.275979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.275979 (E_RNA) where: Base-Base interactions energy: -149.930 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.286 local terms energy: -103.059963 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -146.210615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.210615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.210615 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.705 local terms energy: -58.185539 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: 4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -137.344935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.344935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.344935 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -47.686 Base-Backbone interact. energy: -1.323 local terms energy: -88.132582 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -119.185833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.185833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.185833 (E_RNA) where: Base-Base interactions energy: -52.038 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.298 local terms energy: -66.903849 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: 9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -505.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275338 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -148.200 Base-Backbone interact. energy: 0.784 local terms energy: -153.538678 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -519.848175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.848175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.848175 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -151.628 Base-Backbone interact. energy: 1.268 local terms energy: -157.814112 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -450.965212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965212 (E_RNA) where: Base-Base interactions energy: -318.017 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.104 local terms energy: -133.564528 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -371.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.592728 (E_RNA) where: Base-Base interactions energy: -244.049 where: short stacking energy: -99.893 Base-Backbone interact. energy: 1.585 local terms energy: -129.128815 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -370.656304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.656304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.656304 (E_RNA) where: Base-Base interactions energy: -240.677 where: short stacking energy: -90.830 Base-Backbone interact. energy: -0.180 local terms energy: -129.799204 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -311.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.079231 (E_RNA) where: Base-Base interactions energy: -194.510 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.245 local terms energy: -116.324711 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -267.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.697353 (E_RNA) where: Base-Base interactions energy: -165.313 where: short stacking energy: -63.317 Base-Backbone interact. energy: -0.494 local terms energy: -101.889772 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -142.287466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.287466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.287466 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -44.035 Base-Backbone interact. energy: 0.129 local terms energy: -95.096949 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -4.575 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -146.455197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.455197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.455197 (E_RNA) where: Base-Base interactions energy: -65.759 where: short stacking energy: -42.036 Base-Backbone interact. energy: 0.287 local terms energy: -80.983720 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -120.071970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.071970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.071970 (E_RNA) where: Base-Base interactions energy: -42.878 where: short stacking energy: -34.012 Base-Backbone interact. energy: -1.227 local terms energy: -75.967781 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: 5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -489.078262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.078262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.078262 (E_RNA) where: Base-Base interactions energy: -333.688 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.350 local terms energy: -154.040499 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.555 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -516.240515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240515 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.040 local terms energy: -156.314183 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -48.846 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -440.174996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.174996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.174996 (E_RNA) where: Base-Base interactions energy: -299.818 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.082 local terms energy: -140.361347 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -350.491712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.491712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.491712 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -106.020 Base-Backbone interact. energy: 0.638 local terms energy: -116.924092 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -24.013 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -366.619361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.619361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.619361 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -92.974 Base-Backbone interact. energy: 0.911 local terms energy: -122.651689 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -23.895 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -296.763305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.763305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.763305 (E_RNA) where: Base-Base interactions energy: -185.249 where: short stacking energy: -89.191 Base-Backbone interact. energy: 2.847 local terms energy: -114.361153 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -277.468216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.468216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.468216 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.466 local terms energy: -112.662827 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.325 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -157.675082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.675082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.675082 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -48.361 Base-Backbone interact. energy: 0.505 local terms energy: -84.064202 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -3.107 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -149.142413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.142413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.142413 (E_RNA) where: Base-Base interactions energy: -44.470 where: short stacking energy: -32.029 Base-Backbone interact. energy: -1.108 local terms energy: -103.564588 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -5.509 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -126.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.457079 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.148 local terms energy: -86.139356 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 1.766 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -519.754851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.754851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754851 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -141.304 Base-Backbone interact. energy: 0.257 local terms energy: -154.033126 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -476.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.287325 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.256 local terms energy: -150.143911 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -437.171697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.171697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.171697 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.451 local terms energy: -132.944693 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -354.325491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.325491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.325491 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.165 local terms energy: -130.929481 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -28.707 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -361.240564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.240564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.240564 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -91.797 Base-Backbone interact. energy: 0.560 local terms energy: -119.193294 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -297.636611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.636611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.636611 (E_RNA) where: Base-Base interactions energy: -181.367 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.307 local terms energy: -115.962329 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -17.754 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -301.071806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.071806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.071806 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -86.538 Base-Backbone interact. energy: -0.046 local terms energy: -116.255593 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -174.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.109587 (E_RNA) where: Base-Base interactions energy: -101.747 where: short stacking energy: -45.476 Base-Backbone interact. energy: -0.943 local terms energy: -71.470264 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -188.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.337497 (E_RNA) where: Base-Base interactions energy: -94.272 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.099 local terms energy: -93.967064 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -9.467 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -123.270795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.270795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.270795 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -35.602 Base-Backbone interact. energy: 1.421 local terms energy: -79.649764 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: 2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -523.867870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.867870 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -145.659 Base-Backbone interact. energy: 0.855 local terms energy: -148.435115 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -44.359 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -474.913305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.913305 (E_RNA) where: Base-Base interactions energy: -327.114 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.729 local terms energy: -147.228913 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -458.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.256639 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.461 local terms energy: -138.962298 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.960 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -384.395013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395013 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.091 local terms energy: -132.332480 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -345.855530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.855530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855530 (E_RNA) where: Base-Base interactions energy: -225.965 where: short stacking energy: -90.687 Base-Backbone interact. energy: -1.260 local terms energy: -118.630440 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -310.975875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.975875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.975875 (E_RNA) where: Base-Base interactions energy: -181.186 where: short stacking energy: -80.880 Base-Backbone interact. energy: -0.333 local terms energy: -129.456886 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -282.764563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.764563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.764563 (E_RNA) where: Base-Base interactions energy: -170.981 where: short stacking energy: -63.400 Base-Backbone interact. energy: -1.560 local terms energy: -110.224304 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -180.147540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.147540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.147540 (E_RNA) where: Base-Base interactions energy: -86.314 where: short stacking energy: -51.048 Base-Backbone interact. energy: -1.335 local terms energy: -92.498959 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -174.755480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.755480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755480 (E_RNA) where: Base-Base interactions energy: -86.956 where: short stacking energy: -47.022 Base-Backbone interact. energy: 0.138 local terms energy: -87.937396 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -120.650918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.650918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.650918 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -30.233 Base-Backbone interact. energy: -1.404 local terms energy: -81.774964 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: 7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -518.534514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.534514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534514 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.188 local terms energy: -156.412273 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.474 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -464.463277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.463277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.463277 (E_RNA) where: Base-Base interactions energy: -322.736 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.107 local terms energy: -142.482229 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -492.554861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.554861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554861 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.063 local terms energy: -158.277000 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.607 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -375.970472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.970472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.970472 (E_RNA) where: Base-Base interactions energy: -245.964 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.073 local terms energy: -130.107987 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -325.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301710 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.267 local terms energy: -120.398238 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -303.452311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452311 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -76.786 Base-Backbone interact. energy: 2.534 local terms energy: -107.792673 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -289.641623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.641623 (E_RNA) where: Base-Base interactions energy: -183.370 where: short stacking energy: -87.644 Base-Backbone interact. energy: 0.657 local terms energy: -107.419511 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -149.729160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.729160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.729160 (E_RNA) where: Base-Base interactions energy: -54.155 where: short stacking energy: -40.747 Base-Backbone interact. energy: -1.167 local terms energy: -94.580575 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -183.577094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.577094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.577094 (E_RNA) where: Base-Base interactions energy: -98.750 where: short stacking energy: -45.038 Base-Backbone interact. energy: 0.900 local terms energy: -85.727642 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -4.573 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -126.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.058242 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -43.820 Base-Backbone interact. energy: 1.062 local terms energy: -80.947810 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -520.331689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331689 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.069 local terms energy: -160.383452 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -464.413917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.413917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413917 (E_RNA) where: Base-Base interactions energy: -326.613 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.697 local terms energy: -137.968829 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -483.608059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.608059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608059 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.049 local terms energy: -152.776225 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -41.547 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -390.759821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.759821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759821 (E_RNA) where: Base-Base interactions energy: -254.233 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.215 local terms energy: -136.646483 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -324.668624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.668624 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.281 local terms energy: -110.045886 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -29.371 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -327.508171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.508171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.508171 (E_RNA) where: Base-Base interactions energy: -212.380 where: short stacking energy: -76.765 Base-Backbone interact. energy: -2.035 local terms energy: -113.092688 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -15.336 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -283.398767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.398767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.398767 (E_RNA) where: Base-Base interactions energy: -168.908 where: short stacking energy: -84.533 Base-Backbone interact. energy: 1.577 local terms energy: -116.067565 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -17.729 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -142.260428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.260428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.260428 (E_RNA) where: Base-Base interactions energy: -51.010 where: short stacking energy: -45.959 Base-Backbone interact. energy: 2.773 local terms energy: -94.575056 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -124.387856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.387856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.387856 (E_RNA) where: Base-Base interactions energy: -42.792 where: short stacking energy: -33.438 Base-Backbone interact. energy: 0.106 local terms energy: -86.284919 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -135.630175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.630175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.630175 (E_RNA) where: Base-Base interactions energy: -46.859 where: short stacking energy: -39.584 Base-Backbone interact. energy: 0.687 local terms energy: -89.457395 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -527.899795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.899795 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.123 local terms energy: -154.900731 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -471.673422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673422 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -138.702 Base-Backbone interact. energy: 1.050 local terms energy: -148.819819 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -492.626145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.626145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.626145 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -139.172 Base-Backbone interact. energy: 0.365 local terms energy: -145.147692 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -41.575 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -381.186698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.186698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.186698 (E_RNA) where: Base-Base interactions energy: -256.155 where: short stacking energy: -106.631 Base-Backbone interact. energy: -0.097 local terms energy: -124.934414 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -355.077386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.077386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.077386 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -96.993 Base-Backbone interact. energy: -0.961 local terms energy: -111.646238 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -27.604 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -284.150221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.150221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.150221 (E_RNA) where: Base-Base interactions energy: -171.259 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.622 local terms energy: -112.268794 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -280.559246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.559246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.559246 (E_RNA) where: Base-Base interactions energy: -173.468 where: short stacking energy: -80.007 Base-Backbone interact. energy: -0.164 local terms energy: -106.926776 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -141.368042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.368042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.368042 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.648 local terms energy: -85.351082 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -136.744927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.744927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.744927 (E_RNA) where: Base-Base interactions energy: -48.185 where: short stacking energy: -38.987 Base-Backbone interact. energy: 0.218 local terms energy: -88.777572 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -126.164427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.164427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.164427 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.531 local terms energy: -84.074455 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -518.505295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.505295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505295 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -143.425 Base-Backbone interact. energy: 0.045 local terms energy: -154.972434 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -516.193863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.193863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193863 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.092 local terms energy: -149.360201 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -41.633 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -452.994903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.994903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.994903 (E_RNA) where: Base-Base interactions energy: -328.649 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.517 local terms energy: -123.972867 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -373.325064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325064 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.564 local terms energy: -118.485697 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -369.277848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277848 (E_RNA) where: Base-Base interactions energy: -245.605 where: short stacking energy: -97.046 Base-Backbone interact. energy: -0.664 local terms energy: -123.123515 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -317.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.888089 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -83.915 Base-Backbone interact. energy: 0.657 local terms energy: -122.223744 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -276.084796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.084796 (E_RNA) where: Base-Base interactions energy: -174.769 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.684 local terms energy: -100.632210 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -11.523 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -134.245489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.245489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.245489 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -40.757 Base-Backbone interact. energy: 3.482 local terms energy: -81.394223 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -133.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.349401 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -27.035 Base-Backbone interact. energy: 1.139 local terms energy: -86.568348 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: 9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -130.694188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.694188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.694188 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -44.857 Base-Backbone interact. energy: 0.250 local terms energy: -86.087241 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -525.709116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.709116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.709116 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -142.845 Base-Backbone interact. energy: 0.658 local terms energy: -158.369078 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.285 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -522.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339426 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.004 local terms energy: -161.071780 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -447.912474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.912474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.912474 (E_RNA) where: Base-Base interactions energy: -309.305 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.576 local terms energy: -139.686345 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -393.265412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265412 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.148 local terms energy: -125.854356 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -334.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.144690 (E_RNA) where: Base-Base interactions energy: -217.953 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.199 local terms energy: -115.993421 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -340.348548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.348548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.348548 (E_RNA) where: Base-Base interactions energy: -210.479 where: short stacking energy: -86.414 Base-Backbone interact. energy: -0.263 local terms energy: -129.606659 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -280.894926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.894926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.894926 (E_RNA) where: Base-Base interactions energy: -164.747 where: short stacking energy: -86.037 Base-Backbone interact. energy: 0.860 local terms energy: -117.008118 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -19.611 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -136.429126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.429126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.429126 (E_RNA) where: Base-Base interactions energy: -59.823 where: short stacking energy: -48.313 Base-Backbone interact. energy: 2.683 local terms energy: -79.288731 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -2.653 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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -137.330867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.330867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.330867 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -41.725 Base-Backbone interact. energy: -0.181 local terms energy: -95.618247 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -131.145946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.145946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.145946 (E_RNA) where: Base-Base interactions energy: -49.185 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.703 local terms energy: -81.258062 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -545.943230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.943230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943230 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.218063 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -47.455 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -510.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930322 (E_RNA) where: Base-Base interactions energy: -353.554 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.123 local terms energy: -157.327218 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.710 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: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -462.451012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.451012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.451012 (E_RNA) where: Base-Base interactions energy: -324.173 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.204 local terms energy: -138.073112 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -38.268 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -388.335739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.335739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335739 (E_RNA) where: Base-Base interactions energy: -260.997 where: short stacking energy: -111.404 Base-Backbone interact. energy: 0.077 local terms energy: -127.416035 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -332.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.535755 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -106.247 Base-Backbone interact. energy: 0.289 local terms energy: -110.747890 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -324.450738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.450738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.450738 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -99.945 Base-Backbone interact. energy: 0.041 local terms energy: -125.472770 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -308.303856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.303856 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.623 local terms energy: -110.104073 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -132.161455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.161455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.161455 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -25.065 Base-Backbone interact. energy: 0.481 local terms energy: -81.002798 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: 7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -134.319686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.319686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.319686 (E_RNA) where: Base-Base interactions energy: -56.764 where: short stacking energy: -40.910 Base-Backbone interact. energy: 3.330 local terms energy: -80.885578 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: 2.286 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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -134.387996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.387996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.387996 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -36.204 Base-Backbone interact. energy: -0.240 local terms energy: -91.332826 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: 3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -545.981624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.981624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981624 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.030 local terms energy: -161.304255 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -46.478 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -526.931379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.931379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.931379 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.156 local terms energy: -154.763334 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -461.342189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.342189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.342189 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.359 local terms energy: -145.399213 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -396.634333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634333 (E_RNA) where: Base-Base interactions energy: -272.824 where: short stacking energy: -100.577 Base-Backbone interact. energy: -1.153 local terms energy: -122.657777 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -23.548 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -343.949434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.949434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.949434 (E_RNA) where: Base-Base interactions energy: -212.838 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.096 local terms energy: -131.015604 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -25.280 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -348.607168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607168 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.290 local terms energy: -128.168649 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -27.915 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -313.040192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.040192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.040192 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -83.658 Base-Backbone interact. energy: -0.320 local terms energy: -111.410990 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -24.522 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -147.204472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.204472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.204472 (E_RNA) where: Base-Base interactions energy: -55.046 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.805 local terms energy: -91.353630 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -136.331063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.331063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.331063 (E_RNA) where: Base-Base interactions energy: -51.252 where: short stacking energy: -34.594 Base-Backbone interact. energy: 0.083 local terms energy: -85.161784 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -19.886 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -131.078425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.078425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.078425 (E_RNA) where: Base-Base interactions energy: -51.458 where: short stacking energy: -32.576 Base-Backbone interact. energy: -1.530 local terms energy: -78.090292 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -2.496 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -545.460111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460111 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.002 local terms energy: -161.591916 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.258 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -536.984253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.984253 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.068 local terms energy: -155.356083 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -456.271771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.271771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271771 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -130.084 Base-Backbone interact. energy: -0.494 local terms energy: -143.098884 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -365.006830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.006830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.006830 (E_RNA) where: Base-Base interactions energy: -230.146 where: short stacking energy: -118.996 Base-Backbone interact. energy: 0.772 local terms energy: -135.633200 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -34.749 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -383.409564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.409564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.409564 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.524 local terms energy: -118.563101 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -347.787737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.787737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.787737 (E_RNA) where: Base-Base interactions energy: -232.867 where: short stacking energy: -89.061 Base-Backbone interact. energy: 1.190 local terms energy: -116.165759 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -361.312426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.312426 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -104.769 Base-Backbone interact. energy: -0.185 local terms energy: -130.429160 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -30.716 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -159.000707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.000707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.000707 (E_RNA) where: Base-Base interactions energy: -57.675 where: short stacking energy: -43.762 Base-Backbone interact. energy: 0.606 local terms energy: -101.931500 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -0.139 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -138.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.272352 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -26.711 Base-Backbone interact. energy: 0.823 local terms energy: -88.756969 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: 4.916 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -126.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.788754 (E_RNA) where: Base-Base interactions energy: -46.425 where: short stacking energy: -36.209 Base-Backbone interact. energy: -0.722 local terms energy: -79.853511 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -539.725824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725824 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.002 local terms energy: -152.347759 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -530.661434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.661434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661434 (E_RNA) where: Base-Base interactions energy: -379.157 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.123 local terms energy: -151.381250 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -482.528779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.528779 (E_RNA) where: Base-Base interactions energy: -333.156 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.123 local terms energy: -149.249477 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -353.535730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.535730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.535730 (E_RNA) where: Base-Base interactions energy: -211.402 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.454 local terms energy: -141.679544 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -373.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.961222 (E_RNA) where: Base-Base interactions energy: -239.551 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.725 local terms energy: -135.062456 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -283.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.449686 (E_RNA) where: Base-Base interactions energy: -177.597 where: short stacking energy: -69.721 Base-Backbone interact. energy: 1.238 local terms energy: -107.631578 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -365.534711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.534711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.534711 (E_RNA) where: Base-Base interactions energy: -241.704 where: short stacking energy: -109.463 Base-Backbone interact. energy: -0.121 local terms energy: -123.709961 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -29.733 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -135.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.687117 (E_RNA) where: Base-Base interactions energy: -40.346 where: short stacking energy: -31.121 Base-Backbone interact. energy: 0.490 local terms energy: -95.831362 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -126.569976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.569976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.569976 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -27.419 Base-Backbone interact. energy: -0.985 local terms energy: -84.411893 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -10.631 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -146.771557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.771557 (E_RNA) where: Base-Base interactions energy: -68.154 where: short stacking energy: -36.502 Base-Backbone interact. energy: -0.801 local terms energy: -78.491296 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: 8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -549.297415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.297415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.297415 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.127282 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -500.817186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.817186 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.001 local terms energy: -160.223772 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -532.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745438 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.970013 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -49.571 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -373.331773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331773 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -106.726 Base-Backbone interact. energy: -0.294 local terms energy: -126.770582 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -356.036799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.036799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.036799 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -113.046 Base-Backbone interact. energy: -2.075 local terms energy: -116.213280 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.510 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -374.940881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.940881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940881 (E_RNA) where: Base-Base interactions energy: -248.014 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.202 local terms energy: -126.725461 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -286.222027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.222027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.222027 (E_RNA) where: Base-Base interactions energy: -185.868 where: short stacking energy: -79.350 Base-Backbone interact. energy: 0.432 local terms energy: -101.729827 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -137.641717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.641717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.641717 (E_RNA) where: Base-Base interactions energy: -45.183 where: short stacking energy: -45.033 Base-Backbone interact. energy: -0.443 local terms energy: -92.016549 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -165.514760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.514760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.514760 (E_RNA) where: Base-Base interactions energy: -57.524 where: short stacking energy: -55.351 Base-Backbone interact. energy: -0.408 local terms energy: -107.583039 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -15.922 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -119.379911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.379911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.379911 (E_RNA) where: Base-Base interactions energy: -38.763 where: short stacking energy: -33.918 Base-Backbone interact. energy: 0.970 local terms energy: -83.650008 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -544.934635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.934635 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.002 local terms energy: -162.233520 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.669 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: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -528.495758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495758 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.054 local terms energy: -157.319300 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.691 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: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -541.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797471 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.005 local terms energy: -162.537765 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -52.584 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -374.742826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.742826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.742826 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -107.083 Base-Backbone interact. energy: 3.248 local terms energy: -120.074552 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -392.200934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.200934 (E_RNA) where: Base-Base interactions energy: -263.684 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.265 local terms energy: -128.252029 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -28.364 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -315.027355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.027355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.027355 (E_RNA) where: Base-Base interactions energy: -198.451 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.251 local terms energy: -116.324881 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -24.659 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -281.590786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.590786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.590786 (E_RNA) where: Base-Base interactions energy: -177.977 where: short stacking energy: -77.504 Base-Backbone interact. energy: -1.033 local terms energy: -102.580297 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -157.614086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.614086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.614086 (E_RNA) where: Base-Base interactions energy: -63.413 where: short stacking energy: -44.413 Base-Backbone interact. energy: -1.234 local terms energy: -92.967125 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -132.286992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.286992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.286992 (E_RNA) where: Base-Base interactions energy: -41.928 where: short stacking energy: -29.311 Base-Backbone interact. energy: 1.826 local terms energy: -92.184918 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: 7.612 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -135.223569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.223569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.223569 (E_RNA) where: Base-Base interactions energy: -32.613 where: short stacking energy: -27.784 Base-Backbone interact. energy: -1.121 local terms energy: -101.489785 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -549.960482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960482 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.005 local terms energy: -165.129383 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -543.294835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.294835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294835 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.018 local terms energy: -164.427212 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.350 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -536.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.385543 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.014 local terms energy: -164.090328 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -392.175287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175287 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.571 local terms energy: -126.457119 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -361.242022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.242022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.242022 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -91.751 Base-Backbone interact. energy: 2.586 local terms energy: -119.345981 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -327.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.403325 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -86.933 Base-Backbone interact. energy: -0.249 local terms energy: -130.252317 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -249.687603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.687603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.687603 (E_RNA) where: Base-Base interactions energy: -158.932 where: short stacking energy: -75.726 Base-Backbone interact. energy: -1.701 local terms energy: -89.055220 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -136.965799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.965799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.965799 (E_RNA) where: Base-Base interactions energy: -47.941 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.156 local terms energy: -88.868102 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -128.592095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.592095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.592095 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -28.921 Base-Backbone interact. energy: 0.812 local terms energy: -87.118276 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -1.838 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -135.483346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.483346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.483346 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.876 local terms energy: -81.961693 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: 6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -547.637984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637984 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.006 local terms energy: -159.419271 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.132 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -534.122413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.122413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.122413 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.001 local terms energy: -164.445715 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.315 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -529.006276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.006276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.006276 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.008 local terms energy: -145.487285 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -418.847173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.847173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.847173 (E_RNA) where: Base-Base interactions energy: -279.091 where: short stacking energy: -121.023 Base-Backbone interact. energy: -1.085 local terms energy: -138.670504 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -33.795 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -349.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.189023 (E_RNA) where: Base-Base interactions energy: -217.890 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.231 local terms energy: -131.068250 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -310.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.784491 (E_RNA) where: Base-Base interactions energy: -194.741 where: short stacking energy: -78.228 Base-Backbone interact. energy: -1.288 local terms energy: -114.755443 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -250.359873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.359873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.359873 (E_RNA) where: Base-Base interactions energy: -153.265 where: short stacking energy: -62.493 Base-Backbone interact. energy: 0.280 local terms energy: -97.434450 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -138.028029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.028029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.028029 (E_RNA) where: Base-Base interactions energy: -53.327 where: short stacking energy: -46.688 Base-Backbone interact. energy: -0.704 local terms energy: -83.997084 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -154.057333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.057333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.057333 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.248 local terms energy: -85.733771 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -4.565 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -138.881646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.881646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.881646 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.475 local terms energy: -76.788370 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -542.800881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.800881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800881 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -155.662 Base-Backbone interact. energy: 0.726 local terms energy: -164.912561 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -543.208927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.208927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.208927 (E_RNA) where: Base-Base interactions energy: -385.557 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.000 local terms energy: -157.651814 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.199 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -537.687555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687555 (E_RNA) where: Base-Base interactions energy: -375.918 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.769327 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.838 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -424.190736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.190736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.190736 (E_RNA) where: Base-Base interactions energy: -293.017 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.218 local terms energy: -130.956471 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -37.105 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -351.394294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.394294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.394294 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -106.045 Base-Backbone interact. energy: -0.165 local terms energy: -133.740686 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -321.693710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.693710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.693710 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -78.332 Base-Backbone interact. energy: 0.231 local terms energy: -103.318945 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -217.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.701797 (E_RNA) where: Base-Base interactions energy: -113.112 where: short stacking energy: -38.635 Base-Backbone interact. energy: -2.207 local terms energy: -102.383700 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -10.427 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: 67 Temperature: 1.250000 Total energy: -166.747304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.747304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.747304 (E_RNA) where: Base-Base interactions energy: -77.870 where: short stacking energy: -35.396 Base-Backbone interact. energy: -0.329 local terms energy: -88.548344 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -0.308 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: 67 Temperature: 1.300000 Total energy: -147.738522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.738522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.738522 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.960 local terms energy: -76.460016 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -121.318824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.318824 (E_RNA) where: Base-Base interactions energy: -34.915 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.037 local terms energy: -86.366393 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: 10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -545.754105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754105 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.838965 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.452 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -528.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653935 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.142396 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -530.491465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.491465 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.003 local terms energy: -145.205723 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.122 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -426.356915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.356915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.356915 (E_RNA) where: Base-Base interactions energy: -287.302 where: short stacking energy: -119.493 Base-Backbone interact. energy: -0.260 local terms energy: -138.795543 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -336.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.853436 (E_RNA) where: Base-Base interactions energy: -235.171 where: short stacking energy: -78.058 Base-Backbone interact. energy: 1.649 local terms energy: -103.331258 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -325.580478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.580478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.580478 (E_RNA) where: Base-Base interactions energy: -197.042 where: short stacking energy: -98.701 Base-Backbone interact. energy: -1.761 local terms energy: -126.777963 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -256.221114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.221114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.221114 (E_RNA) where: Base-Base interactions energy: -147.608 where: short stacking energy: -61.448 Base-Backbone interact. energy: -3.135 local terms energy: -105.477590 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -169.174339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.174339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.174339 (E_RNA) where: Base-Base interactions energy: -95.455 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.441 local terms energy: -73.279113 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -137.812286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.812286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.812286 (E_RNA) where: Base-Base interactions energy: -54.584 where: short stacking energy: -45.110 Base-Backbone interact. energy: -1.231 local terms energy: -82.854326 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -132.838733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.838733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.838733 (E_RNA) where: Base-Base interactions energy: -56.183 where: short stacking energy: -41.802 Base-Backbone interact. energy: -1.285 local terms energy: -75.370399 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -554.787660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787660 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.005 local terms energy: -169.887594 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -526.992741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.992741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.992741 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.654 local terms energy: -154.336300 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.080 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -536.403460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403460 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.365919 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.940 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -444.106238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.106238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.106238 (E_RNA) where: Base-Base interactions energy: -307.698 where: short stacking energy: -126.369 Base-Backbone interact. energy: 1.790 local terms energy: -138.198256 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.443 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -339.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.401183 (E_RNA) where: Base-Base interactions energy: -224.053 where: short stacking energy: -95.457 Base-Backbone interact. energy: 0.035 local terms energy: -115.564527 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -316.742883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.742883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.742883 (E_RNA) where: Base-Base interactions energy: -194.486 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.070 local terms energy: -122.186563 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -249.980375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.980375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.980375 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -67.084 Base-Backbone interact. energy: 2.735 local terms energy: -96.392780 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -10.343 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -133.660694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.660694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.660694 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.683 local terms energy: -89.990374 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 3.272 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -127.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.056529 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -29.303 Base-Backbone interact. energy: -0.440 local terms energy: -83.791127 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -0.861 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -123.967002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.967002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.967002 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -37.321 Base-Backbone interact. energy: 5.478 local terms energy: -84.185063 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -11.090 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: 70 Temperature: 0.900000 Total energy: -548.524313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524313 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.003 local terms energy: -163.095710 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.815 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -543.085177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085177 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.292 local terms energy: -161.939437 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.519 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -529.554168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.554168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.554168 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.003 local terms energy: -147.409325 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -48.113 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -440.184125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.184125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184125 (E_RNA) where: Base-Base interactions energy: -300.721 where: short stacking energy: -132.607 Base-Backbone interact. energy: 0.710 local terms energy: -141.295071 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -332.237215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237215 (E_RNA) where: Base-Base interactions energy: -206.439 where: short stacking energy: -86.688 Base-Backbone interact. energy: -1.057 local terms energy: -124.740576 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -18.552 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -295.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.883108 (E_RNA) where: Base-Base interactions energy: -183.829 where: short stacking energy: -81.496 Base-Backbone interact. energy: -1.099 local terms energy: -111.045076 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -259.863845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.863845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.863845 (E_RNA) where: Base-Base interactions energy: -154.269 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.002 local terms energy: -105.592295 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -134.129525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.129525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.129525 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.495 local terms energy: -91.819569 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -131.168640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.168640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.168640 (E_RNA) where: Base-Base interactions energy: -44.078 where: short stacking energy: -38.809 Base-Backbone interact. energy: -0.236 local terms energy: -86.855532 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -2.844 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -135.056123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.056123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.056123 (E_RNA) where: Base-Base interactions energy: -50.941 where: short stacking energy: -41.270 Base-Backbone interact. energy: -0.809 local terms energy: -83.305803 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -5.283 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -541.753576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753576 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -152.625478 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -536.268115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.268115 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.027 local terms energy: -149.713149 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.441 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -535.281242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281242 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.414 local terms energy: -156.564356 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -431.972521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.972521 (E_RNA) where: Base-Base interactions energy: -303.933 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.487 local terms energy: -127.553319 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -42.288 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -328.484508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.484508 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -97.800 Base-Backbone interact. energy: 1.540 local terms energy: -102.358558 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -329.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.717466 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.265 local terms energy: -120.779646 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -267.509546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509546 (E_RNA) where: Base-Base interactions energy: -167.382 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.795 local terms energy: -99.332221 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -16.353 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -137.024957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.024957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.024957 (E_RNA) where: Base-Base interactions energy: -41.684 where: short stacking energy: -25.633 Base-Backbone interact. energy: -0.029 local terms energy: -95.311701 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -125.053232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.053232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.053232 (E_RNA) where: Base-Base interactions energy: -59.760 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.561 local terms energy: -64.732439 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -2.959 tors. eta vs tors. theta energy: -7.999 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -131.126750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126750 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.299 local terms energy: -79.537070 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: 4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -544.134292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.134292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.134292 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.004 local terms energy: -162.548877 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.497 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: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -545.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264778 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.002 local terms energy: -166.681393 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -541.596102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.596102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.596102 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.002 local terms energy: -164.063302 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -435.532517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.532517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.532517 (E_RNA) where: Base-Base interactions energy: -303.136 where: short stacking energy: -129.915 Base-Backbone interact. energy: -1.001 local terms energy: -131.427222 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -343.627039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.627039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.627039 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.391 local terms energy: -116.561023 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -343.672121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.672121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.672121 (E_RNA) where: Base-Base interactions energy: -234.603 where: short stacking energy: -93.383 Base-Backbone interact. energy: 4.110 local terms energy: -113.179029 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -20.919 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -284.949765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.949765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.949765 (E_RNA) where: Base-Base interactions energy: -161.336 where: short stacking energy: -83.760 Base-Backbone interact. energy: 1.164 local terms energy: -124.776927 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -142.870303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.870303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.870303 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -50.385 Base-Backbone interact. energy: 1.265 local terms energy: -93.751167 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -153.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.094146 (E_RNA) where: Base-Base interactions energy: -55.242 where: short stacking energy: -48.244 Base-Backbone interact. energy: -1.351 local terms energy: -96.500780 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.379 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -117.533342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.533342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.533342 (E_RNA) where: Base-Base interactions energy: -34.004 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.586 local terms energy: -82.942920 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -538.008323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008323 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.004 local terms energy: -161.648867 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -28.419 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -533.940439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.940439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.940439 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.016 local terms energy: -160.466832 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -526.185076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.185076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.185076 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.000 local terms energy: -150.301962 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.924 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -470.026570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.026570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.026570 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -120.386 Base-Backbone interact. energy: -1.342 local terms energy: -147.035604 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -352.363951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.363951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.363951 (E_RNA) where: Base-Base interactions energy: -216.946 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.017 local terms energy: -136.030143 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -342.547616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.547616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.547616 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -92.628 Base-Backbone interact. energy: -0.338 local terms energy: -117.825056 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -280.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810953 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -72.602 Base-Backbone interact. energy: 1.275 local terms energy: -98.144356 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -136.616881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.616881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.616881 (E_RNA) where: Base-Base interactions energy: -52.092 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.198 local terms energy: -84.326752 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: 7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -180.199179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.199179 (E_RNA) where: Base-Base interactions energy: -93.833 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.470 local terms energy: -85.896524 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -1.802 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -130.963665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.963665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.963665 (E_RNA) where: Base-Base interactions energy: -43.719 where: short stacking energy: -42.328 Base-Backbone interact. energy: 0.591 local terms energy: -87.974984 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -550.689131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689131 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.001 local terms energy: -169.971149 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -26.497 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -542.056982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056982 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.831319 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -537.520951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520951 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.006 local terms energy: -164.239279 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.541 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -461.037005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.037005 (E_RNA) where: Base-Base interactions energy: -326.151 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.617 local terms energy: -134.268494 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -324.859460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.859460 (E_RNA) where: Base-Base interactions energy: -196.017 where: short stacking energy: -89.731 Base-Backbone interact. energy: -0.692 local terms energy: -128.150236 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -338.248174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248174 (E_RNA) where: Base-Base interactions energy: -227.777 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.183 local terms energy: -110.287959 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -285.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.487898 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.730 local terms energy: -108.322119 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -139.865149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.865149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.865149 (E_RNA) where: Base-Base interactions energy: -44.025 where: short stacking energy: -41.591 Base-Backbone interact. energy: 0.830 local terms energy: -96.669424 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -227.747752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.747752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.747752 (E_RNA) where: Base-Base interactions energy: -124.063 where: short stacking energy: -59.742 Base-Backbone interact. energy: -0.536 local terms energy: -103.148681 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -128.479595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.479595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.479595 (E_RNA) where: Base-Base interactions energy: -56.450 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.765 local terms energy: -71.263964 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: 5.760 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -554.595574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.595574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.595574 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.002 local terms energy: -163.059770 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.215 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -543.458876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.458876 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.002 local terms energy: -160.240522 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.423 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -527.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934472 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.025 local terms energy: -151.710469 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.879 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -458.360356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.360356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.360356 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.930 local terms energy: -149.405616 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -340.212775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.212775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212775 (E_RNA) where: Base-Base interactions energy: -213.643 where: short stacking energy: -111.882 Base-Backbone interact. energy: 0.475 local terms energy: -127.181048 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -329.857000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857000 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.228 local terms energy: -116.405723 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -352.253921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253921 (E_RNA) where: Base-Base interactions energy: -239.034 where: short stacking energy: -79.507 Base-Backbone interact. energy: 0.969 local terms energy: -114.579947 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -256.378093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.378093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.378093 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -81.357 Base-Backbone interact. energy: 0.114 local terms energy: -98.849298 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -140.012276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.012276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.012276 (E_RNA) where: Base-Base interactions energy: -49.263 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.551 local terms energy: -90.197904 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -122.428583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.428583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.428583 (E_RNA) where: Base-Base interactions energy: -37.087 where: short stacking energy: -28.758 Base-Backbone interact. energy: 0.096 local terms energy: -85.437531 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: 1.963 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -550.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232589 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.000 local terms energy: -168.544380 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.167 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -543.793260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.793260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793260 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.907486 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -527.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692843 (E_RNA) where: Base-Base interactions energy: -371.774 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.010 local terms energy: -155.909014 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -46.674 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -453.222045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.222045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.222045 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.866 local terms energy: -138.189822 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.987 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -370.950512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950512 (E_RNA) where: Base-Base interactions energy: -244.696 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.009 local terms energy: -126.245888 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -292.567115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567115 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.512 local terms energy: -107.894468 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -15.626 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -254.549947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.549947 (E_RNA) where: Base-Base interactions energy: -162.500 where: short stacking energy: -80.882 Base-Backbone interact. energy: -0.796 local terms energy: -91.253981 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -248.797334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.797334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.797334 (E_RNA) where: Base-Base interactions energy: -163.998 where: short stacking energy: -66.221 Base-Backbone interact. energy: 1.096 local terms energy: -85.895313 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -11.250 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -139.050959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.050959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.050959 (E_RNA) where: Base-Base interactions energy: -60.707 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.380 local terms energy: -77.963576 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: 7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -123.841986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.841986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.841986 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -18.349 Base-Backbone interact. energy: -0.570 local terms energy: -86.133103 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: 11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -547.370796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370796 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.004 local terms energy: -163.987574 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -533.085133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.085133 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.241 local terms energy: -152.949099 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -24.848 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -529.485973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.485973 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.007 local terms energy: -150.858989 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -473.974118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.974118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974118 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -135.894 Base-Backbone interact. energy: -1.092 local terms energy: -139.038245 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.206 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -354.895865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.895865 (E_RNA) where: Base-Base interactions energy: -224.681 where: short stacking energy: -95.158 Base-Backbone interact. energy: 0.494 local terms energy: -130.708324 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -316.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.789362 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -94.973 Base-Backbone interact. energy: -2.122 local terms energy: -115.240326 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -23.489 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -278.202731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.202731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.202731 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -67.179 Base-Backbone interact. energy: 0.541 local terms energy: -92.798570 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -247.711624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.711624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.711624 (E_RNA) where: Base-Base interactions energy: -142.877 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.808 local terms energy: -104.027524 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -124.584644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.584644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584644 (E_RNA) where: Base-Base interactions energy: -41.036 where: short stacking energy: -18.561 Base-Backbone interact. energy: 0.121 local terms energy: -83.669896 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: 11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -125.053186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.053186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.053186 (E_RNA) where: Base-Base interactions energy: -47.894 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.315 local terms energy: -76.872895 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -554.835638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835638 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.002 local terms energy: -161.398364 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -51.949 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -542.630006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630006 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.826388 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -464.810142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.810142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.810142 (E_RNA) where: Base-Base interactions energy: -319.589 where: short stacking energy: -119.201 Base-Backbone interact. energy: -1.074 local terms energy: -144.146796 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -507.812966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.812966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812966 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.040 local terms energy: -147.282547 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.799 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -397.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333590 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.180 local terms energy: -127.901885 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -328.153280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.153280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.153280 (E_RNA) where: Base-Base interactions energy: -221.155 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.210 local terms energy: -106.787922 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -275.097105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.097105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.097105 (E_RNA) where: Base-Base interactions energy: -169.829 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.703 local terms energy: -106.016084 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -264.311003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.311003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.311003 (E_RNA) where: Base-Base interactions energy: -165.834 where: short stacking energy: -74.931 Base-Backbone interact. energy: 1.204 local terms energy: -99.680435 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -129.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.491304 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -38.443 Base-Backbone interact. energy: 1.512 local terms energy: -82.051880 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: 0.175 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -117.501678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.501678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.501678 (E_RNA) where: Base-Base interactions energy: -36.719 where: short stacking energy: -37.935 Base-Backbone interact. energy: 0.978 local terms energy: -81.932178 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -541.821429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821429 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.075 local terms energy: -158.713090 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -550.051258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.051258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051258 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.417 local terms energy: -164.435551 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -450.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778588 (E_RNA) where: Base-Base interactions energy: -310.023 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.433 local terms energy: -140.322055 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -514.950645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950645 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.001 local terms energy: -145.208040 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.235 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -393.801270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.801270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801270 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.294 local terms energy: -138.092061 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -342.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858728 (E_RNA) where: Base-Base interactions energy: -227.108 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.073 local terms energy: -115.676968 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -28.008 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -246.028089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.028089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.028089 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -67.993 Base-Backbone interact. energy: 0.644 local terms energy: -108.234836 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -13.229 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -228.432181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.432181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432181 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -59.449 Base-Backbone interact. energy: -1.011 local terms energy: -85.897215 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -113.874169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.874169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.874169 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -25.834 Base-Backbone interact. energy: -0.589 local terms energy: -79.485414 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -129.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.004012 (E_RNA) where: Base-Base interactions energy: -43.865 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.241 local terms energy: -84.898270 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -543.976671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976671 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.005 local terms energy: -163.493865 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -47.546 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -529.820695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.820695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820695 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.123 local terms energy: -152.205747 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.714 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -530.478763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478763 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.005 local terms energy: -148.975134 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.690 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: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -451.529545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.529545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.529545 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -137.232 Base-Backbone interact. energy: -1.525 local terms energy: -137.183349 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.374 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -367.404260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.404260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.404260 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.304 local terms energy: -134.938122 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -24.163 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -362.560074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.560074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.560074 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.123 local terms energy: -116.672147 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -286.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.013584 (E_RNA) where: Base-Base interactions energy: -175.717 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.624 local terms energy: -109.672206 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -237.778391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.778391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.778391 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.255 local terms energy: -101.910773 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -126.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.403357 (E_RNA) where: Base-Base interactions energy: -44.284 where: short stacking energy: -32.420 Base-Backbone interact. energy: 1.521 local terms energy: -83.639792 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: 4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -118.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230362 (E_RNA) where: Base-Base interactions energy: -27.887 where: short stacking energy: -20.899 Base-Backbone interact. energy: -0.716 local terms energy: -89.627422 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: 8.089 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -548.603217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603217 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.009 local terms energy: -163.758359 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.247 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -547.917299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917299 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.003 local terms energy: -163.827355 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -23.389 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -532.870660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.870660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.870660 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.001 local terms energy: -154.370661 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -466.201856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.201856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.201856 (E_RNA) where: Base-Base interactions energy: -330.269 where: short stacking energy: -130.728 Base-Backbone interact. energy: 1.885 local terms energy: -137.818371 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -41.461 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -375.360293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360293 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -95.073 Base-Backbone interact. energy: -1.360 local terms energy: -124.061516 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -323.284824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.284824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.284824 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -85.245 Base-Backbone interact. energy: 1.208 local terms energy: -108.581624 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -344.638306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.638306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.638306 (E_RNA) where: Base-Base interactions energy: -227.699 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.503 local terms energy: -116.435852 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -23.958 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: 81 Temperature: 1.250000 Total energy: -260.741735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.741735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.741735 (E_RNA) where: Base-Base interactions energy: -154.302 where: short stacking energy: -75.944 Base-Backbone interact. energy: 0.790 local terms energy: -107.229784 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -127.676697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.676697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.676697 (E_RNA) where: Base-Base interactions energy: -40.444 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.452 local terms energy: -87.151268 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -121.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.354168 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.424 local terms energy: -79.476887 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: 0.828 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -548.266550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266550 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.002 local terms energy: -163.618151 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -538.349453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349453 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.011 local terms energy: -160.356264 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -527.490034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.490034 (E_RNA) where: Base-Base interactions energy: -369.157 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.003 local terms energy: -158.329809 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -51.308 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -463.180599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.180599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.180599 (E_RNA) where: Base-Base interactions energy: -324.806 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.996 local terms energy: -137.378595 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -402.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321720 (E_RNA) where: Base-Base interactions energy: -267.055 where: short stacking energy: -115.242 Base-Backbone interact. energy: -1.753 local terms energy: -133.513282 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -29.126 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -305.331988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.331988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.331988 (E_RNA) where: Base-Base interactions energy: -187.499 where: short stacking energy: -87.028 Base-Backbone interact. energy: -1.123 local terms energy: -116.710194 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -24.732 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -261.241778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.241778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.241778 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -77.916 Base-Backbone interact. energy: -1.160 local terms energy: -95.448818 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -252.304856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.304856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.304856 (E_RNA) where: Base-Base interactions energy: -159.935 where: short stacking energy: -66.538 Base-Backbone interact. energy: 1.042 local terms energy: -93.411696 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -18.036 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -114.448542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.448542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.448542 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.110 local terms energy: -77.969040 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -164.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.585200 (E_RNA) where: Base-Base interactions energy: -80.899 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.465 local terms energy: -83.221350 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -543.143568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143568 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.002 local terms energy: -158.379110 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.589 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -527.345680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345680 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.007 local terms energy: -154.034239 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.656 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -536.641447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.641447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641447 (E_RNA) where: Base-Base interactions energy: -387.041 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.290 local terms energy: -149.310855 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -18.011 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -454.066533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.066533 (E_RNA) where: Base-Base interactions energy: -318.792 where: short stacking energy: -130.551 Base-Backbone interact. energy: 0.398 local terms energy: -135.672179 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.748 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -459.791887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.791887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.791887 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.157 local terms energy: -138.144613 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.272 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -303.675088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.675088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.675088 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -78.794 Base-Backbone interact. energy: -0.184 local terms energy: -112.446899 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -257.281328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.281328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.281328 (E_RNA) where: Base-Base interactions energy: -149.793 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.579 local terms energy: -106.909858 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -293.397302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.397302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.397302 (E_RNA) where: Base-Base interactions energy: -174.561 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.100 local terms energy: -118.735388 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -27.365 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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -123.125436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.125436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.125436 (E_RNA) where: Base-Base interactions energy: -37.753 where: short stacking energy: -24.032 Base-Backbone interact. energy: -0.782 local terms energy: -84.589779 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: 3.106 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -122.010828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.010828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.010828 (E_RNA) where: Base-Base interactions energy: -43.959 where: short stacking energy: -27.295 Base-Backbone interact. energy: -0.177 local terms energy: -77.873990 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: 5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -533.683594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.683594 (E_RNA) where: Base-Base interactions energy: -378.694 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.009 local terms energy: -154.979711 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.572 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -544.290345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290345 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.158 local terms energy: -155.741307 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -536.087632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087632 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.000 local terms energy: -159.562429 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.971 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -448.535544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.535544 (E_RNA) where: Base-Base interactions energy: -313.055 where: short stacking energy: -124.237 Base-Backbone interact. energy: -1.737 local terms energy: -133.743186 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.977 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -496.090051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.090051 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.021 local terms energy: -145.951316 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -283.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.362819 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -67.441 Base-Backbone interact. energy: 5.246 local terms energy: -113.285230 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -22.645 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -302.416096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.416096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.416096 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -89.881 Base-Backbone interact. energy: -2.191 local terms energy: -100.970551 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -20.002 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -289.088086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088086 (E_RNA) where: Base-Base interactions energy: -180.786 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.786 local terms energy: -107.516204 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -132.387152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.387152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.387152 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.956 local terms energy: -81.277593 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: 7.235 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -118.735855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.735855 (E_RNA) where: Base-Base interactions energy: -49.665 where: short stacking energy: -42.789 Base-Backbone interact. energy: -0.393 local terms energy: -69.281139 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -535.343658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.343658 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.002 local terms energy: -165.695140 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -46.025 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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -533.663751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663751 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.005 local terms energy: -159.765146 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -25.813 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -522.898104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.898104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.898104 (E_RNA) where: Base-Base interactions energy: -365.204 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.002 local terms energy: -157.692283 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -509.802936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.802936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802936 (E_RNA) where: Base-Base interactions energy: -362.317 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.002 local terms energy: -147.484456 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.053 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -447.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.103597 (E_RNA) where: Base-Base interactions energy: -306.108 where: short stacking energy: -116.294 Base-Backbone interact. energy: 0.367 local terms energy: -141.392989 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -294.556119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.556119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.556119 (E_RNA) where: Base-Base interactions energy: -194.500 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.244 local terms energy: -99.812340 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -280.252151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.252151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.252151 (E_RNA) where: Base-Base interactions energy: -166.092 where: short stacking energy: -71.097 Base-Backbone interact. energy: -1.342 local terms energy: -112.818286 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -18.093 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -275.448665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.448665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.448665 (E_RNA) where: Base-Base interactions energy: -176.966 where: short stacking energy: -85.396 Base-Backbone interact. energy: -0.626 local terms energy: -97.856592 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -126.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.817891 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.303 local terms energy: -94.539049 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -124.988709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.988709 (E_RNA) where: Base-Base interactions energy: -52.194 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.656 local terms energy: -72.139291 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.803 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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -540.078237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078237 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.045 local terms energy: -159.385753 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -532.097985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.097985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097985 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.000 local terms energy: -152.511717 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -530.096416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096416 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.323 local terms energy: -155.568353 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -45.078 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -513.819036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819036 (E_RNA) where: Base-Base interactions energy: -363.097 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.156 local terms energy: -151.097918 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -421.318170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.318170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.318170 (E_RNA) where: Base-Base interactions energy: -292.427 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.657 local terms energy: -129.191090 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -349.357300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.357300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.357300 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.167 local terms energy: -113.135383 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -22.659 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -276.010688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.010688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.010688 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.999 local terms energy: -97.481133 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -239.300248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.300248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.300248 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -57.613 Base-Backbone interact. energy: 0.453 local terms energy: -95.868807 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -141.970159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.970159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.970159 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -43.854 Base-Backbone interact. energy: 0.023 local terms energy: -97.851497 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -121.748826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.748826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.748826 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -39.115 Base-Backbone interact. energy: -1.360 local terms energy: -74.833857 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -544.068078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.068078 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.042 local terms energy: -171.398141 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.233 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -533.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.905213 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.003 local terms energy: -158.404740 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -527.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.767346 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.100 local terms energy: -154.958485 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -523.977609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977609 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.534 local terms energy: -147.316352 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.380 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -419.385441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.385441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.385441 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.135 local terms energy: -140.575025 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -334.767639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.767639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767639 (E_RNA) where: Base-Base interactions energy: -217.845 where: short stacking energy: -85.486 Base-Backbone interact. energy: -1.803 local terms energy: -115.119558 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -287.937554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.937554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.937554 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.371 local terms energy: -100.715123 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -13.833 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -237.958315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.958315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.958315 (E_RNA) where: Base-Base interactions energy: -140.089 where: short stacking energy: -50.294 Base-Backbone interact. energy: 5.371 local terms energy: -103.240022 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -154.128724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.128724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.128724 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -39.877 Base-Backbone interact. energy: 0.003 local terms energy: -83.493328 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: 2.518 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -118.997993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.997993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.997993 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -26.132 Base-Backbone interact. energy: -0.380 local terms energy: -83.825600 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -533.498352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498352 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.001 local terms energy: -150.770730 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.343 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -534.241858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.241858 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.004 local terms energy: -157.243571 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -534.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521179 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.029 local terms energy: -161.671778 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -531.865478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865478 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.001 local terms energy: -155.227796 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -22.190 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -413.548461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.548461 (E_RNA) where: Base-Base interactions energy: -283.205 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.626 local terms energy: -131.160342 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -350.156214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.156214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.156214 (E_RNA) where: Base-Base interactions energy: -232.025 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.099 local terms energy: -118.031353 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -30.189 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -269.415131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.415131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.415131 (E_RNA) where: Base-Base interactions energy: -163.695 where: short stacking energy: -70.269 Base-Backbone interact. energy: -0.087 local terms energy: -105.633414 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -226.807590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807590 (E_RNA) where: Base-Base interactions energy: -126.463 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.552 local terms energy: -99.792230 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -4.013 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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -137.989161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.989161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.989161 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -47.547 Base-Backbone interact. energy: -0.216 local terms energy: -78.975795 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -133.501167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.501167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.501167 (E_RNA) where: Base-Base interactions energy: -54.496 where: short stacking energy: -26.564 Base-Backbone interact. energy: 3.550 local terms energy: -82.554931 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -546.824477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.824477 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.042 local terms energy: -169.300166 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -543.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077874 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.050 local terms energy: -156.071355 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -533.506741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.506741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506741 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.003 local terms energy: -158.342018 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -526.924874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.924874 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.002 local terms energy: -158.680431 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.706 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: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -422.220328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.220328 (E_RNA) where: Base-Base interactions energy: -293.407 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.852 local terms energy: -128.336632 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -343.609766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.609766 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.146 local terms energy: -115.156849 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -297.439701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.439701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.439701 (E_RNA) where: Base-Base interactions energy: -177.011 where: short stacking energy: -79.700 Base-Backbone interact. energy: -1.154 local terms energy: -119.273875 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -230.117552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.117552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.117552 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.037 local terms energy: -92.138203 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -133.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.595298 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -40.298 Base-Backbone interact. energy: 0.215 local terms energy: -88.767661 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -125.769432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.769432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.769432 (E_RNA) where: Base-Base interactions energy: -49.466 where: short stacking energy: -37.591 Base-Backbone interact. energy: -1.369 local terms energy: -75.029159 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -552.891272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.891272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.891272 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.281 local terms energy: -169.037740 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.475 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -537.991934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.991934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991934 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.005 local terms energy: -158.883746 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -51.497 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -536.742660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742660 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.126 local terms energy: -164.119282 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.630 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -511.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613147 (E_RNA) where: Base-Base interactions energy: -356.354 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.482 local terms energy: -154.776283 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.994 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -424.799585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.799585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.799585 (E_RNA) where: Base-Base interactions energy: -297.118 where: short stacking energy: -123.222 Base-Backbone interact. energy: 1.997 local terms energy: -129.678331 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -345.468303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.468303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.468303 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.798 local terms energy: -112.611071 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -24.983 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -265.196476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.196476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.196476 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -68.738 Base-Backbone interact. energy: 1.349 local terms energy: -108.520223 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -16.887 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: 90 Temperature: 1.250000 Total energy: -252.736809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.736809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.736809 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -69.657 Base-Backbone interact. energy: -1.484 local terms energy: -97.297059 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -14.322 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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -141.615246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.615246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.615246 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -42.129 Base-Backbone interact. energy: -1.232 local terms energy: -95.254732 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.934 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -112.469404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.469404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.469404 (E_RNA) where: Base-Base interactions energy: -34.356 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.491 local terms energy: -78.341150 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: 3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -540.814362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.814362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.814362 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.008 local terms energy: -161.685585 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -533.573119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573119 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.122 local terms energy: -161.595119 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -534.597393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597393 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.002 local terms energy: -157.033252 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -522.323070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323070 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.001 local terms energy: -158.329414 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -47.707 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -415.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.831302 (E_RNA) where: Base-Base interactions energy: -276.974 where: short stacking energy: -110.237 Base-Backbone interact. energy: 0.657 local terms energy: -139.514826 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -34.680 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -364.854549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854549 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.370 local terms energy: -126.133719 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -262.027835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.027835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.027835 (E_RNA) where: Base-Base interactions energy: -157.942 where: short stacking energy: -78.587 Base-Backbone interact. energy: 1.997 local terms energy: -106.082686 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.692 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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -231.772936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.772936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.772936 (E_RNA) where: Base-Base interactions energy: -141.743 where: short stacking energy: -60.933 Base-Backbone interact. energy: 0.793 local terms energy: -90.822541 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -9.321 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -131.082989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.082989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.082989 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.388 local terms energy: -89.756165 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -136.086977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.086977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.086977 (E_RNA) where: Base-Base interactions energy: -46.157 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.065 local terms energy: -89.864988 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -2.867 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -545.979952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.979952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979952 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.002 local terms energy: -166.373481 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -539.372234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.372234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372234 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.001 local terms energy: -158.195973 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.516 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -519.421755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.421755 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.152 local terms energy: -152.762576 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -519.712827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.712827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.712827 (E_RNA) where: Base-Base interactions energy: -365.223 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.003 local terms energy: -154.486526 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -43.993 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -421.274138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.274138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.274138 (E_RNA) where: Base-Base interactions energy: -285.355 where: short stacking energy: -116.633 Base-Backbone interact. energy: -1.505 local terms energy: -134.619125 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -403.352392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.352392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.352392 (E_RNA) where: Base-Base interactions energy: -272.343 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.545 local terms energy: -130.464763 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.777 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -259.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.379656 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -67.917 Base-Backbone interact. energy: -1.068 local terms energy: -94.586259 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -226.733744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.733744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.733744 (E_RNA) where: Base-Base interactions energy: -136.873 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.744 local terms energy: -89.116655 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -125.123398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.123398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.123398 (E_RNA) where: Base-Base interactions energy: -33.079 where: short stacking energy: -30.533 Base-Backbone interact. energy: 1.621 local terms energy: -93.666020 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -122.287008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.287008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.287008 (E_RNA) where: Base-Base interactions energy: -40.969 where: short stacking energy: -23.765 Base-Backbone interact. energy: -0.657 local terms energy: -80.660600 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -556.172009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172009 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.002 local terms energy: -165.978216 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.987 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -527.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.670432 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.010 local terms energy: -155.576997 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -537.348489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.348489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348489 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.003 local terms energy: -158.596258 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -531.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099230 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.004 local terms energy: -159.346117 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -434.582636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.582636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.582636 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -128.570 Base-Backbone interact. energy: 1.732 local terms energy: -130.739363 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -368.911634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.911634 (E_RNA) where: Base-Base interactions energy: -248.946 where: short stacking energy: -101.318 Base-Backbone interact. energy: -0.196 local terms energy: -119.769705 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -237.115586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.115586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.115586 (E_RNA) where: Base-Base interactions energy: -138.190 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.324 local terms energy: -98.602248 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -226.081584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.081584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.081584 (E_RNA) where: Base-Base interactions energy: -130.364 where: short stacking energy: -67.159 Base-Backbone interact. energy: 0.070 local terms energy: -95.788074 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -15.060 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -141.440119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.440119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.440119 (E_RNA) where: Base-Base interactions energy: -50.662 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.550 local terms energy: -90.228187 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -121.278558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.278558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.278558 (E_RNA) where: Base-Base interactions energy: -32.836 where: short stacking energy: -31.071 Base-Backbone interact. energy: 0.041 local terms energy: -88.678321 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -544.040656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040656 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.043 local terms energy: -159.135040 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -549.981956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981956 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.003 local terms energy: -170.722002 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -533.807638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.807638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.807638 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.001 local terms energy: -148.939530 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.961 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -531.387987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.387987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387987 (E_RNA) where: Base-Base interactions energy: -374.633 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.050 local terms energy: -156.704258 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -424.783721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.783721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.783721 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.603 local terms energy: -126.181436 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -365.136377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.136377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.136377 (E_RNA) where: Base-Base interactions energy: -247.841 where: short stacking energy: -100.520 Base-Backbone interact. energy: 0.190 local terms energy: -117.484845 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -228.366867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.366867 (E_RNA) where: Base-Base interactions energy: -131.605 where: short stacking energy: -49.934 Base-Backbone interact. energy: 1.561 local terms energy: -98.322558 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -235.444948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.444948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.444948 (E_RNA) where: Base-Base interactions energy: -139.440 where: short stacking energy: -73.344 Base-Backbone interact. energy: 1.243 local terms energy: -97.248138 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -12.080 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -139.739001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.739001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.739001 (E_RNA) where: Base-Base interactions energy: -46.239 where: short stacking energy: -36.808 Base-Backbone interact. energy: 0.625 local terms energy: -94.125462 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -122.289283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.289283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.289283 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -24.511 Base-Backbone interact. energy: -0.886 local terms energy: -85.060297 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: 5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -540.063893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063893 (E_RNA) where: Base-Base interactions energy: -374.415 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.038 local terms energy: -165.611012 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -539.698543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698543 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.122 local terms energy: -157.725841 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -533.074477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.074477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.074477 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.009 local terms energy: -153.290457 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.423 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: 95 Temperature: 1.050000 Total energy: -529.335200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335200 (E_RNA) where: Base-Base interactions energy: -374.052 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.012 local terms energy: -155.271526 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -25.180 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -401.973791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.973791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.973791 (E_RNA) where: Base-Base interactions energy: -263.103 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.253 local terms energy: -138.617908 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -33.088 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -381.259409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.259409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.259409 (E_RNA) where: Base-Base interactions energy: -264.772 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.388 local terms energy: -116.099390 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.189 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -259.405561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.405561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.405561 (E_RNA) where: Base-Base interactions energy: -154.772 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.971 local terms energy: -103.889660 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -231.766000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.766000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.766000 (E_RNA) where: Base-Base interactions energy: -121.418 where: short stacking energy: -58.899 Base-Backbone interact. energy: -1.356 local terms energy: -108.991758 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -10.208 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -140.097594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.097594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.097594 (E_RNA) where: Base-Base interactions energy: -31.933 where: short stacking energy: -21.048 Base-Backbone interact. energy: -0.668 local terms energy: -107.496722 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -134.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.747677 (E_RNA) where: Base-Base interactions energy: -61.529 where: short stacking energy: -33.285 Base-Backbone interact. energy: -0.705 local terms energy: -72.514002 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -541.275035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.275035 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.057 local terms energy: -168.917960 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -536.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305896 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.003 local terms energy: -162.943652 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.613 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -530.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.934472 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.007 local terms energy: -150.510135 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.918 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -517.889275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.889275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.889275 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.019 local terms energy: -152.229660 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.649 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: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -407.310769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.310769 (E_RNA) where: Base-Base interactions energy: -273.216 where: short stacking energy: -107.768 Base-Backbone interact. energy: 0.921 local terms energy: -135.015685 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -33.448 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -384.699604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699604 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.168 local terms energy: -123.480799 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -248.370481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.370481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.370481 (E_RNA) where: Base-Base interactions energy: -136.387 where: short stacking energy: -57.599 Base-Backbone interact. energy: -1.152 local terms energy: -110.831287 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -227.613557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.613557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.613557 (E_RNA) where: Base-Base interactions energy: -130.699 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.492 local terms energy: -97.139345 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -132.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.320604 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.416 local terms energy: -90.936763 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -4.691 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -110.350740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350740 (E_RNA) where: Base-Base interactions energy: -50.704 where: short stacking energy: -17.395 Base-Backbone interact. energy: -1.941 local terms energy: -57.815357 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: 13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -548.199716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199716 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.000 local terms energy: -164.610475 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -550.937734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937734 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.191 local terms energy: -169.049314 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.655 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -516.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.226860 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.063 local terms energy: -151.582675 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -520.457550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.457550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457550 (E_RNA) where: Base-Base interactions energy: -358.748 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.015 local terms energy: -161.694227 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.726 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -405.294266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.294266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.294266 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.936 local terms energy: -123.222483 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.893 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -386.893098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893098 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.353 local terms energy: -130.967579 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -245.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.126261 (E_RNA) where: Base-Base interactions energy: -132.241 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.504 local terms energy: -112.380842 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -17.931 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -257.042703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.042703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.042703 (E_RNA) where: Base-Base interactions energy: -162.251 where: short stacking energy: -73.746 Base-Backbone interact. energy: -0.113 local terms energy: -94.978443 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -127.147589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.147589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.147589 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -28.078 Base-Backbone interact. energy: -3.286 local terms energy: -91.327115 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -8.820 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -111.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.725289 (E_RNA) where: Base-Base interactions energy: -33.025 where: short stacking energy: -25.419 Base-Backbone interact. energy: 0.801 local terms energy: -79.501429 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: 10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -548.125757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.125757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125757 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.008 local terms energy: -161.966199 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.458 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -541.589576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589576 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.008 local terms energy: -166.690762 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -529.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228555 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.030 local terms energy: -154.594647 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.653 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -528.158801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158801 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.149972 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.691 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -420.392550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.392550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.392550 (E_RNA) where: Base-Base interactions energy: -274.377 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.095 local terms energy: -145.935588 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -353.851414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.851414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851414 (E_RNA) where: Base-Base interactions energy: -231.651 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.081 local terms energy: -122.120062 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -272.177395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.177395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.177395 (E_RNA) where: Base-Base interactions energy: -163.580 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.536 local terms energy: -108.060781 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -232.349629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.349629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.349629 (E_RNA) where: Base-Base interactions energy: -124.616 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.164 local terms energy: -109.391625 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -225.687265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.687265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.687265 (E_RNA) where: Base-Base interactions energy: -139.775 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.416 local terms energy: -85.496224 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -132.407528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.407528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.407528 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.201 local terms energy: -73.019900 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -549.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478495 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.000 local terms energy: -162.105297 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -543.452539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452539 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.007 local terms energy: -153.263100 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -530.862431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862431 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.002 local terms energy: -157.215310 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -527.732294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732294 (E_RNA) where: Base-Base interactions energy: -365.797 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.001 local terms energy: -161.934936 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.863 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -422.817428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.817428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.817428 (E_RNA) where: Base-Base interactions energy: -295.825 where: short stacking energy: -121.674 Base-Backbone interact. energy: 1.493 local terms energy: -128.486095 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -349.111293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.111293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.111293 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.345 local terms energy: -120.115120 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -242.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.950639 (E_RNA) where: Base-Base interactions energy: -153.420 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.344 local terms energy: -89.297125 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -268.499211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.499211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.499211 (E_RNA) where: Base-Base interactions energy: -177.744 where: short stacking energy: -77.328 Base-Backbone interact. energy: 0.362 local terms energy: -91.117054 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -14.567 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -222.161472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.161472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.161472 (E_RNA) where: Base-Base interactions energy: -126.783 where: short stacking energy: -64.657 Base-Backbone interact. energy: 2.042 local terms energy: -97.421050 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -121.748130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.748130 (E_RNA) where: Base-Base interactions energy: -46.435 where: short stacking energy: -30.113 Base-Backbone interact. energy: 2.019 local terms energy: -77.331668 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: 4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -543.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202691 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.022 local terms energy: -164.481419 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -537.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400985 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.298 local terms energy: -159.385433 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.484 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -525.499387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499387 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.008 local terms energy: -152.607221 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.764 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -530.857753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857753 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.004 local terms energy: -149.765930 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -402.712096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.712096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.712096 (E_RNA) where: Base-Base interactions energy: -282.139 where: short stacking energy: -121.021 Base-Backbone interact. energy: 0.668 local terms energy: -121.241235 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -28.485 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -303.946572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.946572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.946572 (E_RNA) where: Base-Base interactions energy: -197.903 where: short stacking energy: -94.728 Base-Backbone interact. energy: 2.003 local terms energy: -108.046667 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -270.100714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.100714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.100714 (E_RNA) where: Base-Base interactions energy: -158.527 where: short stacking energy: -73.317 Base-Backbone interact. energy: 0.190 local terms energy: -111.763553 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -214.482427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482427 (E_RNA) where: Base-Base interactions energy: -125.294 where: short stacking energy: -50.230 Base-Backbone interact. energy: -0.384 local terms energy: -89.025519 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -135.735863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.735863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.735863 (E_RNA) where: Base-Base interactions energy: -53.339 where: short stacking energy: -36.120 Base-Backbone interact. energy: 0.322 local terms energy: -82.879805 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -184.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.327827 (E_RNA) where: Base-Base interactions energy: -94.041 where: short stacking energy: -37.895 Base-Backbone interact. energy: -0.070 local terms energy: -91.011634 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -548.387106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387106 (E_RNA) where: Base-Base interactions energy: -373.982 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.291 local terms energy: -174.114587 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -27.706 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -534.680174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.680174 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.001 local terms energy: -154.519785 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -534.903346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903346 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.006 local terms energy: -160.809841 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -27.062 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -509.810270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.810270 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.005 local terms energy: -144.637509 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.634 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -421.792617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.792617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.792617 (E_RNA) where: Base-Base interactions energy: -298.305 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.007 local terms energy: -123.479838 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -31.449 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -318.111237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111237 (E_RNA) where: Base-Base interactions energy: -212.693 where: short stacking energy: -82.762 Base-Backbone interact. energy: 1.333 local terms energy: -106.750842 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -305.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297241 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -81.424 Base-Backbone interact. energy: -0.016 local terms energy: -111.327761 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -210.366035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.366035 (E_RNA) where: Base-Base interactions energy: -110.328 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.140 local terms energy: -99.898062 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -129.485325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.485325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.485325 (E_RNA) where: Base-Base interactions energy: -45.298 where: short stacking energy: -26.376 Base-Backbone interact. energy: -1.118 local terms energy: -83.069034 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: 6.014 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -194.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.555504 (E_RNA) where: Base-Base interactions energy: -105.846 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.688 local terms energy: -88.021799 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -547.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522285 (E_RNA) where: Base-Base interactions energy: -385.297 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.019 local terms energy: -162.879233 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -531.361252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361252 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.001 local terms energy: -158.414479 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -538.055961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055961 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.003 local terms energy: -158.404285 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.216 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -516.109628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.109628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109628 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.001 local terms energy: -145.804967 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.471 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -401.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.160968 (E_RNA) where: Base-Base interactions energy: -285.988 where: short stacking energy: -107.770 Base-Backbone interact. energy: -0.783 local terms energy: -118.556291 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -306.618831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.618831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.618831 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.253 local terms energy: -111.250609 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -333.264945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.264945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.264945 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.214 local terms energy: -116.417018 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -208.302693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.302693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.302693 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.324 local terms energy: -92.561971 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -188.291156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.291156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.291156 (E_RNA) where: Base-Base interactions energy: -110.696 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.611 local terms energy: -76.985000 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -126.208335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208335 (E_RNA) where: Base-Base interactions energy: -49.486 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.451 local terms energy: -76.271241 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 5.170 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: 103 Temperature: 0.900000 Total energy: -548.104416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.104416 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.002 local terms energy: -170.630684 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.555 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -542.372829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372829 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.003 local terms energy: -160.721165 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.750 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -520.049414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049414 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.052 local terms energy: -152.338944 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -518.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909476 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.001 local terms energy: -158.638004 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -410.245201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.245201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.245201 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.207 local terms energy: -144.997946 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -358.272525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.272525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272525 (E_RNA) where: Base-Base interactions energy: -231.776 where: short stacking energy: -97.572 Base-Backbone interact. energy: 0.349 local terms energy: -126.845633 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -29.985 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -322.702078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.702078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.702078 (E_RNA) where: Base-Base interactions energy: -212.084 where: short stacking energy: -84.075 Base-Backbone interact. energy: 0.146 local terms energy: -110.764418 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -147.759352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.759352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.759352 (E_RNA) where: Base-Base interactions energy: -66.209 where: short stacking energy: -47.115 Base-Backbone interact. energy: -1.051 local terms energy: -80.499948 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -132.100302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.100302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.100302 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -32.585 Base-Backbone interact. energy: -1.079 local terms energy: -89.623071 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -140.932727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.932727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.932727 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.292 local terms energy: -85.316841 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: 2.311 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: 104 Temperature: 0.900000 Total energy: -545.100994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100994 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.008 local terms energy: -163.411439 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -540.765337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765337 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.002 local terms energy: -158.502159 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.845 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -520.393721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.393721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393721 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.003 local terms energy: -151.159669 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.297 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -527.454242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.454242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.454242 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.001 local terms energy: -153.671957 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -390.268258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268258 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.050 local terms energy: -131.383450 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -346.672046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.672046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.672046 (E_RNA) where: Base-Base interactions energy: -225.071 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.452 local terms energy: -121.149177 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -317.774871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.774871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.774871 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -86.523 Base-Backbone interact. energy: 2.289 local terms energy: -110.774242 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -25.261 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -124.168173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.168173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.168173 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.445 local terms energy: -87.574005 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -128.394903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.394903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.394903 (E_RNA) where: Base-Base interactions energy: -61.508 where: short stacking energy: -22.479 Base-Backbone interact. energy: 1.030 local terms energy: -67.916875 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: 10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -146.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.843755 (E_RNA) where: Base-Base interactions energy: -59.448 where: short stacking energy: -28.219 Base-Backbone interact. energy: -1.426 local terms energy: -85.969592 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -552.114672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.114672 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -156.941791 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -523.664668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.664668 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.014 local terms energy: -152.649336 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.101 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -545.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746105 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.125 local terms energy: -169.201335 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -52.581 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -523.598592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.598592 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.006 local terms energy: -150.909636 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.528 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -396.826295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.826295 (E_RNA) where: Base-Base interactions energy: -282.130 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.372 local terms energy: -115.375118 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -334.204463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.204463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.204463 (E_RNA) where: Base-Base interactions energy: -227.849 where: short stacking energy: -90.480 Base-Backbone interact. energy: 1.560 local terms energy: -107.915791 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -326.897347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.897347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.897347 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -88.096 Base-Backbone interact. energy: -1.313 local terms energy: -119.886021 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -165.180513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.180513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.180513 (E_RNA) where: Base-Base interactions energy: -89.029 where: short stacking energy: -48.041 Base-Backbone interact. energy: -0.362 local terms energy: -75.789196 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -125.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.628686 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -25.490 Base-Backbone interact. energy: -1.469 local terms energy: -83.097280 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -119.016098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.016098 (E_RNA) where: Base-Base interactions energy: -56.554 where: short stacking energy: -22.348 Base-Backbone interact. energy: 0.619 local terms energy: -63.081767 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: 12.238 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -547.567623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567623 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.123 local terms energy: -162.595132 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -528.111558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111558 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.007 local terms energy: -162.595944 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -27.338 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -534.359406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359406 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.018 local terms energy: -153.252959 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -519.670230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670230 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.003 local terms energy: -151.330205 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -394.358592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.358592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.358592 (E_RNA) where: Base-Base interactions energy: -263.867 where: short stacking energy: -112.790 Base-Backbone interact. energy: 0.065 local terms energy: -130.556062 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -345.858490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.858490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858490 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.166 local terms energy: -113.013002 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -346.698460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.698460 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.223 local terms energy: -117.804277 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -148.833869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833869 (E_RNA) where: Base-Base interactions energy: -62.436 where: short stacking energy: -41.106 Base-Backbone interact. energy: -0.176 local terms energy: -86.222221 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -147.345271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.345271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.345271 (E_RNA) where: Base-Base interactions energy: -62.962 where: short stacking energy: -46.688 Base-Backbone interact. energy: -0.566 local terms energy: -83.817905 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -111.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.737899 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.421 local terms energy: -73.940673 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 6.828 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: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -548.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479445 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.011 local terms energy: -166.386741 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -537.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.514427 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.013 local terms energy: -154.422652 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.592 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -528.638713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.638713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638713 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.059 local terms energy: -147.095082 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -520.149004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.149004 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.351 local terms energy: -155.193734 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -45.511 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -427.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.558265 (E_RNA) where: Base-Base interactions energy: -298.637 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.330 local terms energy: -128.591492 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -35.311 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -370.709438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709438 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.165 local terms energy: -132.293853 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -27.344 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -337.231759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.231759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.231759 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.655 local terms energy: -116.733535 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -22.422 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -147.763106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.763106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.763106 (E_RNA) where: Base-Base interactions energy: -57.949 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.829 local terms energy: -88.985392 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 5.603 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -128.050649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.050649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.050649 (E_RNA) where: Base-Base interactions energy: -44.860 where: short stacking energy: -39.138 Base-Backbone interact. energy: 0.663 local terms energy: -83.853707 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -126.092382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092382 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -42.439 Base-Backbone interact. energy: -0.611 local terms energy: -82.768694 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -5.351 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -551.298325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298325 (E_RNA) where: Base-Base interactions energy: -385.048 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.004 local terms energy: -166.245773 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -529.649596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.649596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649596 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.002 local terms energy: -154.358668 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -531.582645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582645 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -145.924 Base-Backbone interact. energy: 0.981 local terms energy: -166.638780 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -516.612147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.612147 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.401 local terms energy: -144.812889 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -368.374951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.374951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.374951 (E_RNA) where: Base-Base interactions energy: -236.036 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.022 local terms energy: -132.317693 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -34.572 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -418.570589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.570589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.570589 (E_RNA) where: Base-Base interactions energy: -302.580 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.343 local terms energy: -115.648137 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -32.594 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -319.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990589 (E_RNA) where: Base-Base interactions energy: -224.165 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.219 local terms energy: -95.606324 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -159.491740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.491740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.491740 (E_RNA) where: Base-Base interactions energy: -75.906 where: short stacking energy: -49.182 Base-Backbone interact. energy: -0.501 local terms energy: -83.083819 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: 3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -149.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.785201 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -43.177 Base-Backbone interact. energy: -0.679 local terms energy: -83.894660 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: 1.700 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -159.612740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.612740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.612740 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -50.662 Base-Backbone interact. energy: -1.464 local terms energy: -84.122230 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -549.882418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.882418 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.000 local terms energy: -169.205665 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.614 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -545.684900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.684900 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.316 local terms energy: -169.187684 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -536.200012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200012 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.125 local terms energy: -164.848819 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -19.051 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -516.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166003 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.006 local terms energy: -136.827790 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -353.598259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.598259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.598259 (E_RNA) where: Base-Base interactions energy: -228.387 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.331 local terms energy: -125.649074 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -398.516085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.516085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.516085 (E_RNA) where: Base-Base interactions energy: -273.619 where: short stacking energy: -97.104 Base-Backbone interact. energy: 0.647 local terms energy: -125.544354 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -333.523143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.523143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.523143 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.526 local terms energy: -117.420750 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -160.848715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.848715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.848715 (E_RNA) where: Base-Base interactions energy: -71.320 where: short stacking energy: -35.899 Base-Backbone interact. energy: -0.101 local terms energy: -89.428152 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -136.270270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.270270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270270 (E_RNA) where: Base-Base interactions energy: -56.411 where: short stacking energy: -46.301 Base-Backbone interact. energy: -0.383 local terms energy: -79.476257 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: 5.705 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -131.361404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.361404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.361404 (E_RNA) where: Base-Base interactions energy: -49.135 where: short stacking energy: -41.004 Base-Backbone interact. energy: -0.596 local terms energy: -81.630616 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -548.832636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832636 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.395760 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.267 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -554.574377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574377 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.001 local terms energy: -170.467551 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -535.142628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.142628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142628 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.001 local terms energy: -150.051143 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -522.904398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.904398 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.001 local terms energy: -143.386877 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -447.044356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.044356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.044356 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -134.559 Base-Backbone interact. energy: 0.799 local terms energy: -143.643958 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.808 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -372.628178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.628178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.628178 (E_RNA) where: Base-Base interactions energy: -248.555 where: short stacking energy: -109.224 Base-Backbone interact. energy: -0.357 local terms energy: -123.716515 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -313.741206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.741206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.741206 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.308 local terms energy: -113.020213 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -155.937726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.937726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.937726 (E_RNA) where: Base-Base interactions energy: -61.670 where: short stacking energy: -50.066 Base-Backbone interact. energy: -1.165 local terms energy: -93.660072 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -131.881046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.881046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.881046 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.488 local terms energy: -88.203879 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -126.742662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.742662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.742662 (E_RNA) where: Base-Base interactions energy: -40.814 where: short stacking energy: -35.253 Base-Backbone interact. energy: -1.587 local terms energy: -84.342000 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -1.997 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -538.580613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.580613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580613 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.006 local terms energy: -162.003905 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -531.701263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701263 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.004 local terms energy: -160.766515 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -26.644 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -525.775758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.775758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.775758 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.001 local terms energy: -153.164013 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.279 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -521.597757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.597757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.597757 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.303 local terms energy: -152.890447 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -26.810 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -438.016234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.016234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.016234 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -123.545 Base-Backbone interact. energy: -1.198 local terms energy: -129.884750 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -357.876069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.876069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.876069 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -109.831 Base-Backbone interact. energy: 0.150 local terms energy: -122.797945 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -29.907 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -260.115025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.115025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.115025 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -67.589 Base-Backbone interact. energy: 1.766 local terms energy: -90.798428 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -142.221756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.221756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.221756 (E_RNA) where: Base-Base interactions energy: -53.990 where: short stacking energy: -38.160 Base-Backbone interact. energy: -1.160 local terms energy: -87.990016 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: 1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -143.044061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.044061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.044061 (E_RNA) where: Base-Base interactions energy: -26.367 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.136 local terms energy: -116.540856 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.858903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858903 (E_RNA) where: Base-Base interactions energy: -37.281 where: short stacking energy: -25.260 Base-Backbone interact. energy: 3.661 local terms energy: -80.238939 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -550.329391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329391 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.290 local terms energy: -158.936180 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -545.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959097 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.000 local terms energy: -161.862933 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -517.792981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.792981 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.001 local terms energy: -150.540639 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -42.984 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -526.364985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.364985 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.002 local terms energy: -154.386580 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -421.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.976032 (E_RNA) where: Base-Base interactions energy: -289.625 where: short stacking energy: -110.538 Base-Backbone interact. energy: 2.060 local terms energy: -134.411055 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -341.999039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.999039 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.066 local terms energy: -104.293872 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -315.162560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.162560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.162560 (E_RNA) where: Base-Base interactions energy: -214.817 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.354 local terms energy: -99.991518 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -136.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.010442 (E_RNA) where: Base-Base interactions energy: -51.233 where: short stacking energy: -23.799 Base-Backbone interact. energy: 0.231 local terms energy: -85.008039 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: 5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -127.343390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343390 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.581 local terms energy: -83.964035 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: 4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -113.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.419474 (E_RNA) where: Base-Base interactions energy: -25.655 where: short stacking energy: -23.580 Base-Backbone interact. energy: -0.209 local terms energy: -87.555337 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -545.949930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949930 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.000 local terms energy: -161.646379 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.327 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -530.738866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738866 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.003 local terms energy: -156.757627 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -528.542999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542999 (E_RNA) where: Base-Base interactions energy: -365.860 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.681889 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -28.574 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -523.109299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109299 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.023 local terms energy: -151.266043 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.957 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -431.962005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.962005 (E_RNA) where: Base-Base interactions energy: -288.885 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.195 local terms energy: -142.882092 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -333.699023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.699023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.699023 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.472 local terms energy: -107.159253 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -21.107 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -327.942504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.942504 (E_RNA) where: Base-Base interactions energy: -200.280 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.609 local terms energy: -127.054160 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -140.533599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.533599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.533599 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -38.280 Base-Backbone interact. energy: -2.211 local terms energy: -89.360390 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -141.019870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.019870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.019870 (E_RNA) where: Base-Base interactions energy: -73.560 where: short stacking energy: -40.849 Base-Backbone interact. energy: 3.142 local terms energy: -70.601653 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: 0.084 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -130.864613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.864613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.864613 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -32.232 Base-Backbone interact. energy: 0.326 local terms energy: -86.550258 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -542.422785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422785 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.283 local terms energy: -150.448769 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -538.240786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.240786 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.001 local terms energy: -161.715151 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -524.411131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.411131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411131 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.247 local terms energy: -157.335018 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.249 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -523.883337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883337 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.292 local terms energy: -146.390738 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.086 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: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -402.558748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.558748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.558748 (E_RNA) where: Base-Base interactions energy: -285.516 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.300 local terms energy: -116.743020 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -343.325028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325028 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.304 local terms energy: -111.035608 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -315.152076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.152076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152076 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.656 local terms energy: -109.836629 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -133.984919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.984919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.984919 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -34.351 Base-Backbone interact. energy: -0.977 local terms energy: -95.293888 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -142.076925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.076925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.076925 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -37.813 Base-Backbone interact. energy: -0.311 local terms energy: -96.902653 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -3.413 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -128.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.071667 (E_RNA) where: Base-Base interactions energy: -56.891 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.921 local terms energy: -70.259578 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: 2.507 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -552.222042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.222042 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.002 local terms energy: -155.198776 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -538.987730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987730 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.001 local terms energy: -151.686566 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -522.851166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.851166 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.141 local terms energy: -149.159016 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -45.340 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -524.963081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.963081 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.011 local terms energy: -158.615662 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -24.423 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -399.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905981 (E_RNA) where: Base-Base interactions energy: -281.504 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.137 local terms energy: -118.264732 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -26.670 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -336.495898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.495898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.495898 (E_RNA) where: Base-Base interactions energy: -221.118 where: short stacking energy: -97.678 Base-Backbone interact. energy: -1.047 local terms energy: -114.331169 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -24.323 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -321.470890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470890 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.359 local terms energy: -122.390547 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -187.433971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.433971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.433971 (E_RNA) where: Base-Base interactions energy: -93.189 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.374 local terms energy: -93.870384 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -144.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.618470 (E_RNA) where: Base-Base interactions energy: -65.006 where: short stacking energy: -45.809 Base-Backbone interact. energy: 0.152 local terms energy: -79.763844 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: 2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -126.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.494727 (E_RNA) where: Base-Base interactions energy: -33.918 where: short stacking energy: -32.777 Base-Backbone interact. energy: 2.376 local terms energy: -94.952678 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -540.688216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688216 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.003 local terms energy: -160.722743 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.389 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: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -550.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601795 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.003 local terms energy: -169.641216 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -532.765819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765819 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.002 local terms energy: -154.945726 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.269 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -524.421816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421816 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.002 local terms energy: -150.877534 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -47.871 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -360.166826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166826 (E_RNA) where: Base-Base interactions energy: -251.188 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.189 local terms energy: -108.789073 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -404.287008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.287008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.287008 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -113.393 Base-Backbone interact. energy: -0.368 local terms energy: -140.151929 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.163 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -322.417564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.417564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.417564 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.378 local terms energy: -111.435979 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -208.690198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.690198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.690198 (E_RNA) where: Base-Base interactions energy: -112.084 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.397 local terms energy: -96.209462 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -13.701 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -131.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.759985 (E_RNA) where: Base-Base interactions energy: -53.001 where: short stacking energy: -51.558 Base-Backbone interact. energy: 2.284 local terms energy: -82.391054 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -113.675121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.675121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.675121 (E_RNA) where: Base-Base interactions energy: -32.856 where: short stacking energy: -23.766 Base-Backbone interact. energy: -0.469 local terms energy: -80.350234 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: 7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -539.296682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296682 (E_RNA) where: Base-Base interactions energy: -388.557 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.003 local terms energy: -150.736573 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -542.518922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518922 (E_RNA) where: Base-Base interactions energy: -375.493 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.003 local terms energy: -167.023448 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.565 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -528.388576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.388576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388576 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.007 local terms energy: -156.694814 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.960 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -530.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815703 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.006 local terms energy: -161.655460 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -52.615 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: 117 Temperature: 1.100000 Total energy: -305.394000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.394000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394000 (E_RNA) where: Base-Base interactions energy: -201.910 where: short stacking energy: -75.340 Base-Backbone interact. energy: 2.563 local terms energy: -106.047024 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -388.036072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.036072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.036072 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.208 local terms energy: -124.186375 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -349.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.289345 (E_RNA) where: Base-Base interactions energy: -247.172 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.210 local terms energy: -101.907831 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -147.254935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.254935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.254935 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.562 local terms energy: -108.167900 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -214.156512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.156512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.156512 (E_RNA) where: Base-Base interactions energy: -113.566 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.266 local terms energy: -100.324394 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -8.628 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -122.057226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.057226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.057226 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -36.634 Base-Backbone interact. energy: -1.007 local terms energy: -83.329546 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -544.884713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.884713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884713 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.008 local terms energy: -168.640691 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -28.117 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -539.617639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.617639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617639 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.006 local terms energy: -159.913646 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -514.601586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.601586 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.004 local terms energy: -143.137740 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.241 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -518.380505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.380505 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.012 local terms energy: -158.442575 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -414.363685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.363685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.363685 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.148 local terms energy: -139.288429 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -304.979869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.979869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.979869 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.637 local terms energy: -112.847430 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -335.133822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.133822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.133822 (E_RNA) where: Base-Base interactions energy: -221.152 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.286 local terms energy: -115.400497 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -138.787920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.787920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.787920 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -41.459 Base-Backbone interact. energy: -0.999 local terms energy: -88.151985 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: 3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -234.506532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.506532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.506532 (E_RNA) where: Base-Base interactions energy: -122.271 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.387 local terms energy: -111.848304 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -19.563 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -122.987704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.987704 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -35.826 Base-Backbone interact. energy: -0.499 local terms energy: -76.890692 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -547.956286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956286 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.003 local terms energy: -157.738475 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -540.753254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.753254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753254 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.017 local terms energy: -159.884053 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -19.920 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -516.040088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040088 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.004 local terms energy: -160.495990 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -513.299299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.299299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299299 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.072 local terms energy: -154.531131 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.705 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -409.392907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.392907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.392907 (E_RNA) where: Base-Base interactions energy: -277.597 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.136 local terms energy: -131.659597 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -34.334 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -348.473094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.473094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.473094 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -95.759 Base-Backbone interact. energy: 0.392 local terms energy: -121.490112 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -299.707952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.707952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707952 (E_RNA) where: Base-Base interactions energy: -195.354 where: short stacking energy: -76.385 Base-Backbone interact. energy: -1.888 local terms energy: -102.466118 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -234.757785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757785 (E_RNA) where: Base-Base interactions energy: -141.718 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.396 local terms energy: -92.643716 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -133.824236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.824236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.824236 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -39.456 Base-Backbone interact. energy: 0.535 local terms energy: -88.196811 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -135.428579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.428579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.428579 (E_RNA) where: Base-Base interactions energy: -47.746 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.779 local terms energy: -86.903545 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -544.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269022 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.882553 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -539.245004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.245004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.245004 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.006 local terms energy: -156.449013 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -26.978 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -530.363347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.363347 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.518538 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -523.986372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.986372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986372 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.007 local terms energy: -148.923217 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -404.638150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.638150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.638150 (E_RNA) where: Base-Base interactions energy: -268.715 where: short stacking energy: -96.309 Base-Backbone interact. energy: 0.370 local terms energy: -136.293123 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -346.681187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.681187 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.907 local terms energy: -127.282184 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -293.546934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.546934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.546934 (E_RNA) where: Base-Base interactions energy: -186.967 where: short stacking energy: -77.195 Base-Backbone interact. energy: -1.937 local terms energy: -104.642967 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -17.303 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -215.806066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.806066 (E_RNA) where: Base-Base interactions energy: -116.756 where: short stacking energy: -57.716 Base-Backbone interact. energy: 0.685 local terms energy: -99.735048 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -147.704731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.704731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.704731 (E_RNA) where: Base-Base interactions energy: -65.003 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.643 local terms energy: -82.059014 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.181 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: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -120.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.751076 (E_RNA) where: Base-Base interactions energy: -52.651 where: short stacking energy: -36.992 Base-Backbone interact. energy: 0.305 local terms energy: -68.405061 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: 3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -552.380734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380734 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.001 local terms energy: -163.922523 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -536.126608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.126608 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.001 local terms energy: -155.443617 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -51.774 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -525.452934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452934 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.003 local terms energy: -147.662226 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.099 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -517.687188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.687188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.687188 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.692 local terms energy: -151.915557 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.188 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -420.897294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.897294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.897294 (E_RNA) where: Base-Base interactions energy: -276.245 where: short stacking energy: -110.642 Base-Backbone interact. energy: -2.285 local terms energy: -142.366821 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -372.115520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.115520 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.169 local terms energy: -126.367869 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -267.924330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.924330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.924330 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -60.656 Base-Backbone interact. energy: 1.236 local terms energy: -108.441012 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -14.241 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -209.782864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.782864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.782864 (E_RNA) where: Base-Base interactions energy: -120.006 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.745 local terms energy: -89.032332 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -140.042103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.042103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.042103 (E_RNA) where: Base-Base interactions energy: -48.106 where: short stacking energy: -41.046 Base-Backbone interact. energy: -1.091 local terms energy: -90.845062 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -5.171 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -116.912890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.912890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.912890 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -34.203 Base-Backbone interact. energy: -0.328 local terms energy: -76.470436 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: 2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -547.383669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383669 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.001 local terms energy: -161.900125 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -26.909 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: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -537.055989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.055989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055989 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.473102 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.662 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -526.921966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921966 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.003 local terms energy: -145.616869 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.432 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -520.918954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918954 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.014 local terms energy: -156.058565 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -363.448141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.448141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.448141 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.151 local terms energy: -133.900457 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -410.462235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.462235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.462235 (E_RNA) where: Base-Base interactions energy: -280.797 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.029 local terms energy: -129.636170 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -261.772393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772393 (E_RNA) where: Base-Base interactions energy: -163.662 where: short stacking energy: -63.524 Base-Backbone interact. energy: -0.753 local terms energy: -97.357336 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -13.821 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -198.684061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.684061 (E_RNA) where: Base-Base interactions energy: -101.069 where: short stacking energy: -58.275 Base-Backbone interact. energy: -1.160 local terms energy: -96.455482 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -6.718 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -130.589926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.589926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.589926 (E_RNA) where: Base-Base interactions energy: -42.141 where: short stacking energy: -35.848 Base-Backbone interact. energy: -0.416 local terms energy: -88.032986 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -125.904303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.904303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.904303 (E_RNA) where: Base-Base interactions energy: -38.985 where: short stacking energy: -38.985 Base-Backbone interact. energy: -0.152 local terms energy: -86.768024 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -553.426797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426797 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.239 local terms energy: -171.117656 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -531.717238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717238 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.012 local terms energy: -168.786499 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.449 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -537.918848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.918848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.918848 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.026 local terms energy: -159.637660 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -519.319711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.319711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.319711 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.002 local terms energy: -153.314989 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -363.838270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.838270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.838270 (E_RNA) where: Base-Base interactions energy: -228.582 where: short stacking energy: -112.550 Base-Backbone interact. energy: 3.117 local terms energy: -138.373034 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -420.604204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.604204 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.374 local terms energy: -141.725507 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -38.685 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: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -260.952650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.952650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.952650 (E_RNA) where: Base-Base interactions energy: -170.018 where: short stacking energy: -68.570 Base-Backbone interact. energy: 0.166 local terms energy: -91.100858 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -206.294759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.294759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.294759 (E_RNA) where: Base-Base interactions energy: -125.474 where: short stacking energy: -54.792 Base-Backbone interact. energy: 0.907 local terms energy: -81.728083 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -125.353246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.353246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.353246 (E_RNA) where: Base-Base interactions energy: -45.047 where: short stacking energy: -44.041 Base-Backbone interact. energy: 0.250 local terms energy: -80.556593 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.859190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.859190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.859190 (E_RNA) where: Base-Base interactions energy: -45.287 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.248 local terms energy: -81.324554 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -546.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251985 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -156.280 Base-Backbone interact. energy: 0.063 local terms energy: -165.484631 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.066 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -533.619034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.619034 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.212 local terms energy: -144.584643 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -529.001017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001017 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -149.990 Base-Backbone interact. energy: 1.810 local terms energy: -156.960391 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.077 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -514.572103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.572103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572103 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.003 local terms energy: -147.813715 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -408.199407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.199407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.199407 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -107.451 Base-Backbone interact. energy: 0.113 local terms energy: -133.255009 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -352.116858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.116858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116858 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -102.299 Base-Backbone interact. energy: -0.634 local terms energy: -115.824484 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -282.446120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.446120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.446120 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -75.563 Base-Backbone interact. energy: -0.137 local terms energy: -102.067366 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -203.342537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.342537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.342537 (E_RNA) where: Base-Base interactions energy: -118.296 where: short stacking energy: -48.143 Base-Backbone interact. energy: 2.016 local terms energy: -87.061926 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -132.849480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.849480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.849480 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -24.479 Base-Backbone interact. energy: -0.648 local terms energy: -83.978467 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -129.176296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.176296 (E_RNA) where: Base-Base interactions energy: -49.412 where: short stacking energy: -34.045 Base-Backbone interact. energy: -2.633 local terms energy: -77.132014 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.880 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -542.353060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353060 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.630 local terms energy: -156.654414 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -544.320766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320766 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.000 local terms energy: -160.943929 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.531 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -534.215383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.215383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215383 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.005 local terms energy: -160.876770 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.651 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -494.527515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.527515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527515 (E_RNA) where: Base-Base interactions energy: -349.793 where: short stacking energy: -137.256 Base-Backbone interact. energy: 0.828 local terms energy: -145.561893 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -414.597137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.597137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597137 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -115.619 Base-Backbone interact. energy: 0.190 local terms energy: -133.165764 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -30.681 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: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -358.709172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.709172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.709172 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.413 local terms energy: -109.424645 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -249.075279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.075279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.075279 (E_RNA) where: Base-Base interactions energy: -159.929 where: short stacking energy: -65.086 Base-Backbone interact. energy: 2.999 local terms energy: -92.145177 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -8.477 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -150.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.255775 (E_RNA) where: Base-Base interactions energy: -56.437 where: short stacking energy: -43.320 Base-Backbone interact. energy: -0.436 local terms energy: -93.383266 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -8.558 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -146.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.063618 (E_RNA) where: Base-Base interactions energy: -53.004 where: short stacking energy: -41.945 Base-Backbone interact. energy: -0.563 local terms energy: -92.496602 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -127.619609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.619609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.619609 (E_RNA) where: Base-Base interactions energy: -50.099 where: short stacking energy: -37.900 Base-Backbone interact. energy: -1.372 local terms energy: -76.148654 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: 1.449 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -542.102222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.102222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102222 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.639 local terms energy: -158.933123 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -51.304 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -547.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832927 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.756713 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -506.182375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182375 (E_RNA) where: Base-Base interactions energy: -359.123 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.350 local terms energy: -146.709318 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -507.909125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.909125 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.005 local terms energy: -153.893377 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.723 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -405.298236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.298236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298236 (E_RNA) where: Base-Base interactions energy: -269.816 where: short stacking energy: -114.587 Base-Backbone interact. energy: 0.259 local terms energy: -135.740939 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -351.779539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.779539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779539 (E_RNA) where: Base-Base interactions energy: -232.663 where: short stacking energy: -100.002 Base-Backbone interact. energy: 0.359 local terms energy: -122.728836 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -275.909918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.909918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.909918 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -81.477 Base-Backbone interact. energy: -0.066 local terms energy: -97.879642 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -131.759253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.759253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.759253 (E_RNA) where: Base-Base interactions energy: -49.006 where: short stacking energy: -37.928 Base-Backbone interact. energy: -0.215 local terms energy: -82.538677 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -150.088835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.088835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.088835 (E_RNA) where: Base-Base interactions energy: -77.662 where: short stacking energy: -27.402 Base-Backbone interact. energy: -0.802 local terms energy: -71.625466 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: 7.513 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -114.303400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.303400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.303400 (E_RNA) where: Base-Base interactions energy: -36.300 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.554 local terms energy: -77.449712 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: 0.894 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -552.347426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347426 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.282 local terms energy: -162.647919 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -551.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.346050 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.001 local terms energy: -156.731746 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -526.238748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.238748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.238748 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.805 local terms energy: -159.287783 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -46.039 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: 127 Temperature: 1.050000 Total energy: -525.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397966 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.003 local terms energy: -159.375959 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.366 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -408.810919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.810919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.810919 (E_RNA) where: Base-Base interactions energy: -281.621 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.301 local terms energy: -126.888678 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -370.741537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741537 (E_RNA) where: Base-Base interactions energy: -240.486 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.350 local terms energy: -129.905083 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -240.487788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.487788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.487788 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -57.664 Base-Backbone interact. energy: 0.905 local terms energy: -96.247148 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -7.073 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: 127 Temperature: 1.250000 Total energy: -143.350285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.350285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.350285 (E_RNA) where: Base-Base interactions energy: -45.178 where: short stacking energy: -44.485 Base-Backbone interact. energy: -0.679 local terms energy: -97.493421 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -135.339675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.339675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.339675 (E_RNA) where: Base-Base interactions energy: -42.087 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.101 local terms energy: -93.722141 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -114.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.656023 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -37.502 Base-Backbone interact. energy: 0.167 local terms energy: -70.584860 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: 4.602 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: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -547.049526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049526 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.214 local terms energy: -153.730875 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -551.144201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144201 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.001 local terms energy: -163.473381 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -520.015374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.015374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.015374 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.268 local terms energy: -153.560121 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.184 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -520.265344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.265344 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.040 local terms energy: -148.710634 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -411.589329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.589329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.589329 (E_RNA) where: Base-Base interactions energy: -287.033 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.048 local terms energy: -126.862009 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -360.179368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.179368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.179368 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.465 local terms energy: -131.249185 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -265.065155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.065155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.065155 (E_RNA) where: Base-Base interactions energy: -164.380 where: short stacking energy: -70.276 Base-Backbone interact. energy: -1.292 local terms energy: -99.393207 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -151.389657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.389657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.389657 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.930 local terms energy: -70.740129 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: 5.962 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -131.520688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.520688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.520688 (E_RNA) where: Base-Base interactions energy: -45.085 where: short stacking energy: -35.113 Base-Backbone interact. energy: -0.344 local terms energy: -86.092108 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -120.773660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.773660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.773660 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -30.599 Base-Backbone interact. energy: 0.899 local terms energy: -71.423524 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -543.953197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953197 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.015 local terms energy: -158.748419 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.898 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: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -541.560074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560074 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.001 local terms energy: -163.500720 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.103 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -527.003203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.003203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.003203 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.001 local terms energy: -150.601488 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.840 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -527.377170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377170 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.016 local terms energy: -164.710578 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.498 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -431.133885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.133885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.133885 (E_RNA) where: Base-Base interactions energy: -294.597 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.156 local terms energy: -136.380231 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -355.095749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.095749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.095749 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.269 local terms energy: -134.252115 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -240.228622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.228622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.228622 (E_RNA) where: Base-Base interactions energy: -145.272 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.702 local terms energy: -94.569864 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -139.715246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.715246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.715246 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -37.519 Base-Backbone interact. energy: -0.512 local terms energy: -84.198660 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -129.830674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.830674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.830674 (E_RNA) where: Base-Base interactions energy: -50.487 where: short stacking energy: -47.365 Base-Backbone interact. energy: -0.148 local terms energy: -82.085211 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -127.480759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.480759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.480759 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -35.936 Base-Backbone interact. energy: -1.037 local terms energy: -86.666527 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: 1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -547.880545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.880545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.880545 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.001 local terms energy: -159.306353 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.335 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: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -538.689173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.689173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.689173 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.087 local terms energy: -159.517133 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.354 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -532.507044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507044 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.084 local terms energy: -159.921321 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.834 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -519.509561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.509561 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.056 local terms energy: -145.892804 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -411.667641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.667641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.667641 (E_RNA) where: Base-Base interactions energy: -267.551 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.213 local terms energy: -144.404293 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -355.566463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.566463 (E_RNA) where: Base-Base interactions energy: -235.958 where: short stacking energy: -106.981 Base-Backbone interact. energy: -0.240 local terms energy: -122.494700 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -229.785403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785403 (E_RNA) where: Base-Base interactions energy: -123.119 where: short stacking energy: -66.148 Base-Backbone interact. energy: 0.421 local terms energy: -107.087599 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -180.532582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.532582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.532582 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -64.453 Base-Backbone interact. energy: 0.052 local terms energy: -83.182873 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -2.105 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -121.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.381785 (E_RNA) where: Base-Base interactions energy: -38.939 where: short stacking energy: -32.039 Base-Backbone interact. energy: -2.349 local terms energy: -80.093749 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: 9.654 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -116.416348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.416348 (E_RNA) where: Base-Base interactions energy: -33.063 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.981 local terms energy: -82.372482 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: 3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -550.659115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.659115 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -157.545 Base-Backbone interact. energy: 0.403 local terms energy: -167.163538 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -544.303413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303413 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.042 local terms energy: -161.186103 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -543.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040780 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.001 local terms energy: -159.903097 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.726 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -519.607836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607836 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.069 local terms energy: -147.339475 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -412.100264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.100264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.100264 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.617 local terms energy: -130.727880 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -334.418678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.418678 (E_RNA) where: Base-Base interactions energy: -213.110 where: short stacking energy: -92.466 Base-Backbone interact. energy: -0.356 local terms energy: -120.952455 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -251.770533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.770533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.770533 (E_RNA) where: Base-Base interactions energy: -150.164 where: short stacking energy: -62.661 Base-Backbone interact. energy: -0.916 local terms energy: -100.690117 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -12.294 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -199.194607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.194607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.194607 (E_RNA) where: Base-Base interactions energy: -105.120 where: short stacking energy: -51.774 Base-Backbone interact. energy: -2.154 local terms energy: -91.920878 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -12.134 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -135.524644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.524644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.524644 (E_RNA) where: Base-Base interactions energy: -57.625 where: short stacking energy: -36.122 Base-Backbone interact. energy: 0.213 local terms energy: -78.112738 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -121.253758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.253758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.253758 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.358 local terms energy: -80.053229 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: 3.163 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -545.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679714 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.011 local terms energy: -160.555740 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -543.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287190 (E_RNA) where: Base-Base interactions energy: -386.083 where: short stacking energy: -157.943 Base-Backbone interact. energy: 2.697 local terms energy: -159.901778 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.296 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -514.812203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812203 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.029 local terms energy: -148.221400 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -536.655749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655749 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.002 local terms energy: -156.147232 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.792 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -411.899585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.899585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.899585 (E_RNA) where: Base-Base interactions energy: -290.723 where: short stacking energy: -107.938 Base-Backbone interact. energy: 0.697 local terms energy: -121.873262 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -359.927782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.927782 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -101.076 Base-Backbone interact. energy: -1.418 local terms energy: -110.030483 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -235.100206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.100206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100206 (E_RNA) where: Base-Base interactions energy: -154.822 where: short stacking energy: -67.773 Base-Backbone interact. energy: 1.206 local terms energy: -83.292449 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -179.834167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834167 (E_RNA) where: Base-Base interactions energy: -89.557 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.100 local terms energy: -90.177309 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -129.034609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.034609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.034609 (E_RNA) where: Base-Base interactions energy: -60.670 where: short stacking energy: -42.740 Base-Backbone interact. energy: -1.093 local terms energy: -68.536148 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -121.944661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.944661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.944661 (E_RNA) where: Base-Base interactions energy: -38.029 where: short stacking energy: -24.188 Base-Backbone interact. energy: -1.075 local terms energy: -82.840202 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 2.597 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -550.573533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.573533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573533 (E_RNA) where: Base-Base interactions energy: -374.522 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.005 local terms energy: -176.436170 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -556.949026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949026 (E_RNA) where: Base-Base interactions energy: -391.971 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -164.976160 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -516.237168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237168 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.036 local terms energy: -146.449721 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -19.059 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: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -534.070849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070849 (E_RNA) where: Base-Base interactions energy: -382.064 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.010 local terms energy: -152.100887 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -413.849932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.849932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.849932 (E_RNA) where: Base-Base interactions energy: -282.741 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.795 local terms energy: -134.644810 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -406.572059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.572059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572059 (E_RNA) where: Base-Base interactions energy: -274.692 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.514 local terms energy: -131.366065 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -283.337623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.337623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.337623 (E_RNA) where: Base-Base interactions energy: -174.343 where: short stacking energy: -84.825 Base-Backbone interact. energy: -0.737 local terms energy: -108.257535 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -203.175793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175793 (E_RNA) where: Base-Base interactions energy: -100.332 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.139 local terms energy: -102.705381 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -127.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.421532 (E_RNA) where: Base-Base interactions energy: -45.400 where: short stacking energy: -27.242 Base-Backbone interact. energy: 0.700 local terms energy: -84.159958 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -117.476139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.476139 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.188 local terms energy: -73.475923 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: 6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -542.068106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.068106 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.008 local terms energy: -161.084712 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -544.747136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.747136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747136 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.001 local terms energy: -164.822190 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -533.442212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.442212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442212 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.005 local terms energy: -159.087585 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.499 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: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -517.290820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.290820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.290820 (E_RNA) where: Base-Base interactions energy: -366.955 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.091 local terms energy: -150.884393 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -422.704837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.704837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.704837 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -109.279 Base-Backbone interact. energy: -0.458 local terms energy: -133.972739 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -356.832716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.832716 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.541 local terms energy: -122.015275 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -26.515 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -272.890740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.890740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890740 (E_RNA) where: Base-Base interactions energy: -160.044 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.723 local terms energy: -112.124424 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -190.253103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.253103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.253103 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -55.793 Base-Backbone interact. energy: 0.730 local terms energy: -92.070613 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -144.257360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.257360 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -33.357 Base-Backbone interact. energy: 1.852 local terms energy: -87.963317 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -136.265808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.265808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.265808 (E_RNA) where: Base-Base interactions energy: -45.668 where: short stacking energy: -31.627 Base-Backbone interact. energy: -0.946 local terms energy: -89.652502 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -3.987 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -538.843788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.843788 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.241 local terms energy: -153.702480 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -541.627316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627316 (E_RNA) where: Base-Base interactions energy: -382.203 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.002 local terms energy: -159.422820 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -532.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.703064 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.017 local terms energy: -160.844883 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -507.412159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412159 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.058 local terms energy: -143.520110 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.677 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: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -415.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.902345 (E_RNA) where: Base-Base interactions energy: -285.054 where: short stacking energy: -102.865 Base-Backbone interact. energy: 2.377 local terms energy: -133.353690 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -343.912696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.912696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.912696 (E_RNA) where: Base-Base interactions energy: -227.993 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.508 local terms energy: -115.411825 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -29.637 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -273.615634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.615634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.615634 (E_RNA) where: Base-Base interactions energy: -161.620 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.491 local terms energy: -111.964379 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -167.530589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.530589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530589 (E_RNA) where: Base-Base interactions energy: -78.689 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.399 local terms energy: -89.087581 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -124.827955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.827955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.827955 (E_RNA) where: Base-Base interactions energy: -38.446 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.703 local terms energy: -85.679338 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: 3.462 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -117.100390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100390 (E_RNA) where: Base-Base interactions energy: -27.836 where: short stacking energy: -21.378 Base-Backbone interact. energy: 0.968 local terms energy: -90.232220 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: 1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -550.892117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892117 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -154.642 Base-Backbone interact. energy: 1.301 local terms energy: -169.345990 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -535.923615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923615 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.004 local terms energy: -157.027530 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -528.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.899487 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.001 local terms energy: -164.580043 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -503.626435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.626435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.626435 (E_RNA) where: Base-Base interactions energy: -352.195 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.505 local terms energy: -150.925513 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -44.913 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -416.814818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.814818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.814818 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.753 local terms energy: -128.847099 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -382.218013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.218013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.218013 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.317 local terms energy: -123.474805 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -298.247972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.247972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.247972 (E_RNA) where: Base-Base interactions energy: -182.447 where: short stacking energy: -83.760 Base-Backbone interact. energy: -0.402 local terms energy: -115.398535 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -23.601 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -139.255761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.255761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.255761 (E_RNA) where: Base-Base interactions energy: -50.591 where: short stacking energy: -44.334 Base-Backbone interact. energy: -1.051 local terms energy: -87.613749 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -130.142829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.142829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.142829 (E_RNA) where: Base-Base interactions energy: -49.566 where: short stacking energy: -25.498 Base-Backbone interact. energy: -0.214 local terms energy: -80.362863 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: 10.092 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: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -115.792704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.792704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.792704 (E_RNA) where: Base-Base interactions energy: -52.298 where: short stacking energy: -26.040 Base-Backbone interact. energy: -0.629 local terms energy: -62.865288 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: 5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -548.286074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.286074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286074 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.004 local terms energy: -173.176635 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -530.517507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517507 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.002 local terms energy: -149.621967 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -533.406898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.406898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406898 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.003 local terms energy: -158.461625 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -512.709727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.709727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709727 (E_RNA) where: Base-Base interactions energy: -368.409 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.169 local terms energy: -144.275506 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.895 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: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -413.712666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.712666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.712666 (E_RNA) where: Base-Base interactions energy: -277.770 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.369 local terms energy: -135.672412 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -398.741008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.741008 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.193 local terms energy: -136.750451 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -34.486 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -295.990294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.990294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.990294 (E_RNA) where: Base-Base interactions energy: -187.872 where: short stacking energy: -86.853 Base-Backbone interact. energy: -1.145 local terms energy: -106.973673 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -133.623694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.623694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.623694 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.596 local terms energy: -82.646706 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -138.107364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.107364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.107364 (E_RNA) where: Base-Base interactions energy: -43.551 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.364 local terms energy: -94.192662 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -118.419740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.419740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.419740 (E_RNA) where: Base-Base interactions energy: -34.812 where: short stacking energy: -24.128 Base-Backbone interact. energy: -0.529 local terms energy: -83.079038 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: 5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -553.866120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866120 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.002 local terms energy: -158.622941 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.528 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -536.095912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095912 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.059012 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -527.871151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871151 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.005 local terms energy: -155.149112 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.911 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: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -515.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.187750 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.024 local terms energy: -149.892671 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -398.235449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.235449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.235449 (E_RNA) where: Base-Base interactions energy: -280.530 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.288 local terms energy: -117.417907 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -399.133690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.133690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133690 (E_RNA) where: Base-Base interactions energy: -269.498 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.237 local terms energy: -129.457315 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -278.050744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.050744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.050744 (E_RNA) where: Base-Base interactions energy: -184.754 where: short stacking energy: -83.226 Base-Backbone interact. energy: -0.236 local terms energy: -93.060739 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -141.066449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.066449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.066449 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.322 local terms energy: -85.971482 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: 2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -150.775520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.775520 (E_RNA) where: Base-Base interactions energy: -53.006 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.321 local terms energy: -98.042301 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -121.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.948689 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -30.195 Base-Backbone interact. energy: 0.244 local terms energy: -85.242659 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: 4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -541.011747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011747 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.001 local terms energy: -154.943785 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -541.849507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.849507 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.088 local terms energy: -164.685445 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -525.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.749179 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.000 local terms energy: -157.523494 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -526.006063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.006063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006063 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.020 local terms energy: -153.590114 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -415.033850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.033850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.033850 (E_RNA) where: Base-Base interactions energy: -274.062 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.565 local terms energy: -141.153820 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -392.924265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.924265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924265 (E_RNA) where: Base-Base interactions energy: -274.338 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.132 local terms energy: -118.453954 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -30.630 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -278.247893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.247893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.247893 (E_RNA) where: Base-Base interactions energy: -172.707 where: short stacking energy: -78.579 Base-Backbone interact. energy: -1.156 local terms energy: -104.384872 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -163.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.893692 (E_RNA) where: Base-Base interactions energy: -77.536 where: short stacking energy: -45.162 Base-Backbone interact. energy: -0.801 local terms energy: -85.556011 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -156.127550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.127550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.127550 (E_RNA) where: Base-Base interactions energy: -77.560 where: short stacking energy: -43.991 Base-Backbone interact. energy: 2.658 local terms energy: -82.028718 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.894 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: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -131.119338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.119338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.119338 (E_RNA) where: Base-Base interactions energy: -49.691 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.658 local terms energy: -80.770747 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: 2.595 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -547.074054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.074054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074054 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.006 local terms energy: -159.486682 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -546.924684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924684 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.002 local terms energy: -166.720901 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -516.000751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000751 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.007 local terms energy: -150.200819 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.172 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -528.947789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.947789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.947789 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.077 local terms energy: -158.904643 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -424.605890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.605890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.605890 (E_RNA) where: Base-Base interactions energy: -300.251 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.189 local terms energy: -124.165315 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -384.654453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654453 (E_RNA) where: Base-Base interactions energy: -257.147 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.349 local terms energy: -127.158305 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -35.831 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -296.323095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.323095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.323095 (E_RNA) where: Base-Base interactions energy: -193.837 where: short stacking energy: -89.161 Base-Backbone interact. energy: -1.412 local terms energy: -101.073695 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -166.573859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.573859 (E_RNA) where: Base-Base interactions energy: -72.909 where: short stacking energy: -35.401 Base-Backbone interact. energy: -0.457 local terms energy: -93.317500 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -197.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.868068 (E_RNA) where: Base-Base interactions energy: -114.432 where: short stacking energy: -46.164 Base-Backbone interact. energy: 1.419 local terms energy: -84.855227 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -5.810 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -128.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.356466 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.150 local terms energy: -83.728262 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -3.726 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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -554.518900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518900 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.041 local terms energy: -164.426367 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.088 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -539.196815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196815 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.005 local terms energy: -161.236379 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -513.327973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.327973 (E_RNA) where: Base-Base interactions energy: -367.177 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.001 local terms energy: -146.307821 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.979 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: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -520.680326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680326 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.046 local terms energy: -154.507994 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.604 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -403.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.725689 (E_RNA) where: Base-Base interactions energy: -276.948 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.688 local terms energy: -126.089468 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -363.187298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.187298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.187298 (E_RNA) where: Base-Base interactions energy: -239.167 where: short stacking energy: -103.308 Base-Backbone interact. energy: 0.866 local terms energy: -124.886094 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -294.630270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.630270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.630270 (E_RNA) where: Base-Base interactions energy: -170.803 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.990 local terms energy: -123.129540 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -183.096283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.096283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.096283 (E_RNA) where: Base-Base interactions energy: -91.396 where: short stacking energy: -44.730 Base-Backbone interact. energy: -0.454 local terms energy: -91.246098 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -8.274 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -116.248589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.248589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.248589 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -21.169 Base-Backbone interact. energy: -1.454 local terms energy: -87.570866 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -161.442101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.442101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.442101 (E_RNA) where: Base-Base interactions energy: -66.817 where: short stacking energy: -56.590 Base-Backbone interact. energy: -1.204 local terms energy: -93.754662 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.768 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: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -541.448897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.448897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.448897 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.049 local terms energy: -162.329309 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.285 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: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -557.517717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517717 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.007 local terms energy: -170.612219 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -523.883993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883993 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.009 local terms energy: -154.945604 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -513.065503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065503 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.011 local terms energy: -146.047876 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.185 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -415.602875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.602875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.602875 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.821 local terms energy: -143.712688 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -35.196 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: 142 Temperature: 1.150000 Total energy: -359.387271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.387271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.387271 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -111.258 Base-Backbone interact. energy: -0.042 local terms energy: -125.542468 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -31.506 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: 142 Temperature: 1.200000 Total energy: -287.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840460 (E_RNA) where: Base-Base interactions energy: -177.204 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.493 local terms energy: -110.143244 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -186.235414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.235414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.235414 (E_RNA) where: Base-Base interactions energy: -102.526 where: short stacking energy: -55.265 Base-Backbone interact. energy: 3.160 local terms energy: -87.328605 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -136.780001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.780001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.780001 (E_RNA) where: Base-Base interactions energy: -56.240 where: short stacking energy: -44.803 Base-Backbone interact. energy: -0.438 local terms energy: -80.197724 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -116.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.783530 (E_RNA) where: Base-Base interactions energy: -29.704 where: short stacking energy: -29.063 Base-Backbone interact. energy: 1.438 local terms energy: -88.517249 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -542.905972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905972 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.002 local terms energy: -155.980465 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -533.125762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.125762 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.008 local terms energy: -158.257824 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.484 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -530.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.980537 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.299 local terms energy: -158.629601 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -516.785967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.785967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.785967 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.619299 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -448.581678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.581678 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.009 local terms energy: -145.145455 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.946 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -373.343562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.343562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.343562 (E_RNA) where: Base-Base interactions energy: -250.528 where: short stacking energy: -97.694 Base-Backbone interact. energy: -0.410 local terms energy: -122.742783 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -300.571727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.571727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.571727 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -79.728 Base-Backbone interact. energy: 0.213 local terms energy: -117.050532 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -15.882 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -148.760261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.760261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.760261 (E_RNA) where: Base-Base interactions energy: -64.007 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.737 local terms energy: -84.016950 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -0.836 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -132.198748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198748 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -33.703 Base-Backbone interact. energy: 1.042 local terms energy: -94.508288 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -2.016 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -121.406716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.406716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.406716 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.155 local terms energy: -76.922497 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -2.104 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -552.776790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776790 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.011 local terms energy: -173.493159 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -529.290360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.290360 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.003 local terms energy: -151.081535 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.706 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -519.878749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.878749 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.036 local terms energy: -153.156626 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.602 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -514.594581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.594581 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.001 local terms energy: -152.056327 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -451.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.056591 (E_RNA) where: Base-Base interactions energy: -310.197 where: short stacking energy: -127.849 Base-Backbone interact. energy: -0.121 local terms energy: -140.738011 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -361.212666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.212666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.212666 (E_RNA) where: Base-Base interactions energy: -233.904 where: short stacking energy: -94.422 Base-Backbone interact. energy: -1.127 local terms energy: -126.182120 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -25.614 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: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -246.156233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.156233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.156233 (E_RNA) where: Base-Base interactions energy: -148.487 where: short stacking energy: -58.820 Base-Backbone interact. energy: 0.647 local terms energy: -98.315702 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -9.397 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -155.237722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.237722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.237722 (E_RNA) where: Base-Base interactions energy: -67.186 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.376 local terms energy: -87.675808 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -2.070 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: 144 Temperature: 1.300000 Total energy: -132.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.998813 (E_RNA) where: Base-Base interactions energy: -45.820 where: short stacking energy: -28.513 Base-Backbone interact. energy: 0.238 local terms energy: -87.416837 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -0.878 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -118.481347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.481347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.481347 (E_RNA) where: Base-Base interactions energy: -39.232 where: short stacking energy: -22.947 Base-Backbone interact. energy: -0.584 local terms energy: -78.664779 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: 9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -544.393433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.393433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393433 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.581 local terms energy: -166.831690 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -47.447 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -524.710178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.710178 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.094 local terms energy: -153.398078 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -524.090412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.090412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090412 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.003 local terms energy: -140.901283 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -527.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.896094 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.002 local terms energy: -164.310742 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -26.220 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: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -444.097115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.097115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097115 (E_RNA) where: Base-Base interactions energy: -312.291 where: short stacking energy: -125.124 Base-Backbone interact. energy: -0.586 local terms energy: -131.219742 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -33.289 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -364.254979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254979 (E_RNA) where: Base-Base interactions energy: -241.097 where: short stacking energy: -102.059 Base-Backbone interact. energy: 0.690 local terms energy: -123.847416 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -200.802568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.802568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802568 (E_RNA) where: Base-Base interactions energy: -119.252 where: short stacking energy: -52.746 Base-Backbone interact. energy: 2.566 local terms energy: -84.116610 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -5.238 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -132.271141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.271141 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -38.614 Base-Backbone interact. energy: 0.438 local terms energy: -82.656403 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -5.105 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -159.092410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.092410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.092410 (E_RNA) where: Base-Base interactions energy: -64.445 where: short stacking energy: -35.039 Base-Backbone interact. energy: 1.654 local terms energy: -96.301915 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -115.443738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.443738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.443738 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -33.677 Base-Backbone interact. energy: 1.376 local terms energy: -78.232269 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: 1.811 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -538.408096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.408096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408096 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -159.369 Base-Backbone interact. energy: 0.116 local terms energy: -154.550701 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -534.847468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.847468 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.353 local terms energy: -156.919319 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -529.378909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.378909 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.631898 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -518.975038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.975038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975038 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.004 local terms energy: -152.585943 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.322 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: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -521.547061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547061 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.001 local terms energy: -155.269461 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -373.106397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.106397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.106397 (E_RNA) where: Base-Base interactions energy: -241.663 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.353 local terms energy: -131.089774 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -219.495361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495361 (E_RNA) where: Base-Base interactions energy: -110.746 where: short stacking energy: -51.441 Base-Backbone interact. energy: 2.216 local terms energy: -111.377422 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -133.469310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.469310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.469310 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.036 local terms energy: -85.898609 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -136.569088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.569088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.569088 (E_RNA) where: Base-Base interactions energy: -55.572 where: short stacking energy: -44.184 Base-Backbone interact. energy: -2.193 local terms energy: -78.804065 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -5.356 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -129.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.444530 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.417 local terms energy: -76.406045 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: 4.663 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -539.091046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.091046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091046 (E_RNA) where: Base-Base interactions energy: -389.423 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -149.910534 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -533.792978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792978 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.002 local terms energy: -159.043805 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.265 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: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -540.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455831 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.000 local terms energy: -161.576934 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -532.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.653246 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.215 local terms energy: -152.278681 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -21.019 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -509.826360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.826360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826360 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.001 local terms energy: -148.084611 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -358.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.728668 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.179 local terms energy: -128.224456 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -229.691916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.691916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.691916 (E_RNA) where: Base-Base interactions energy: -132.852 where: short stacking energy: -64.835 Base-Backbone interact. energy: -0.512 local terms energy: -96.327763 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -138.316949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.316949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.316949 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -40.472 Base-Backbone interact. energy: -1.267 local terms energy: -92.528230 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -128.596494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.596494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.596494 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.572 local terms energy: -86.373855 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -133.980098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.980098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.980098 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.496 local terms energy: -86.266916 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -540.882985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.882985 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -151.414 Base-Backbone interact. energy: 0.978 local terms energy: -163.196563 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.860 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: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -535.239133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.239133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239133 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.042 local terms energy: -150.662193 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -531.591059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591059 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.000 local terms energy: -149.982848 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -532.139433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.139433 (E_RNA) where: Base-Base interactions energy: -372.269 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.296 local terms energy: -159.574977 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.156 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -511.580978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.580978 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.169 local terms energy: -147.140457 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.489 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -364.908307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.908307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908307 (E_RNA) where: Base-Base interactions energy: -241.239 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.546 local terms energy: -123.123339 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -229.757314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.757314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.757314 (E_RNA) where: Base-Base interactions energy: -139.541 where: short stacking energy: -60.013 Base-Backbone interact. energy: 0.408 local terms energy: -92.449056 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -160.608024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.608024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.608024 (E_RNA) where: Base-Base interactions energy: -61.993 where: short stacking energy: -39.499 Base-Backbone interact. energy: -1.330 local terms energy: -97.285067 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -4.435 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -152.419862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.419862 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.317 local terms energy: -88.462921 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -143.872607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.872607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.872607 (E_RNA) where: Base-Base interactions energy: -65.990 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.443 local terms energy: -77.439643 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -553.804378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804378 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.015 local terms energy: -165.613738 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.657 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -544.219688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.219688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219688 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.002 local terms energy: -163.820984 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -528.046825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046825 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.002 local terms energy: -151.242382 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -523.198388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198388 (E_RNA) where: Base-Base interactions energy: -368.746 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.038 local terms energy: -154.414261 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -27.339 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -513.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927574 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.100 local terms energy: -139.474045 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.849 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -357.317940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.317940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317940 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.491 local terms energy: -123.857087 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -259.617401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.617401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.617401 (E_RNA) where: Base-Base interactions energy: -144.813 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.508 local terms energy: -114.295512 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -150.274473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.274473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.274473 (E_RNA) where: Base-Base interactions energy: -45.795 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.981 local terms energy: -103.498106 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -12.466 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -146.627867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.627867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.627867 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -34.618 Base-Backbone interact. energy: -1.418 local terms energy: -84.920837 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.433 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -120.421748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421748 (E_RNA) where: Base-Base interactions energy: -36.239 where: short stacking energy: -31.757 Base-Backbone interact. energy: -1.526 local terms energy: -82.656158 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: 6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -553.900644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900644 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.412 local terms energy: -168.058040 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -535.978257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.978257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978257 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.123 local terms energy: -161.458204 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.337 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: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -525.779640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.779640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779640 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.005 local terms energy: -150.075661 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -533.771064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.771064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771064 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.001 local terms energy: -157.796942 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -50.876 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: 150 Temperature: 1.100000 Total energy: -522.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217789 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -151.481 Base-Backbone interact. energy: 0.361 local terms energy: -150.645428 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -367.114345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.114345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114345 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -107.132 Base-Backbone interact. energy: 0.136 local terms energy: -125.267313 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -28.847 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -269.964952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.964952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.964952 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.846 local terms energy: -97.606144 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -10.954 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: 150 Temperature: 1.250000 Total energy: -154.567624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.567624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.567624 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -41.926 Base-Backbone interact. energy: -0.517 local terms energy: -88.400550 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -160.555984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.555984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.555984 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.633 local terms energy: -91.017682 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -136.269410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.269410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.269410 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -30.770 Base-Backbone interact. energy: -3.038 local terms energy: -74.890843 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -551.003543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003543 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.004 local terms energy: -166.787374 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -537.720896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.720896 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.002 local terms energy: -161.812297 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.447 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -517.649865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649865 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.061 local terms energy: -151.246917 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.901 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -522.170108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.170108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170108 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.002 local terms energy: -149.881127 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.061 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -515.122367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.122367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122367 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.241 local terms energy: -142.184629 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -368.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.880296 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.087 local terms energy: -135.945226 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -291.017812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.017812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.017812 (E_RNA) where: Base-Base interactions energy: -169.609 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.651 local terms energy: -120.758300 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -159.680839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.680839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.680839 (E_RNA) where: Base-Base interactions energy: -78.125 where: short stacking energy: -39.937 Base-Backbone interact. energy: 0.495 local terms energy: -82.051322 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -0.561 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -127.662044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.662044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.662044 (E_RNA) where: Base-Base interactions energy: -49.778 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.267 local terms energy: -77.617928 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -143.558282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.558282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.558282 (E_RNA) where: Base-Base interactions energy: -67.192 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.608 local terms energy: -75.758572 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -548.375940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375940 (E_RNA) where: Base-Base interactions energy: -380.800 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.223 local terms energy: -167.352929 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -538.374038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374038 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.246175 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -45.735 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -531.522242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.522242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.522242 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.002 local terms energy: -154.006239 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.321 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -519.765927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.765927 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.001 local terms energy: -142.264958 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.139 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -510.053968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.053968 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.162 local terms energy: -142.922161 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -379.606038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.606038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.606038 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -105.555 Base-Backbone interact. energy: 1.179 local terms energy: -126.410493 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -294.951997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.951997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.951997 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -75.755 Base-Backbone interact. energy: 0.010 local terms energy: -108.617351 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -143.651869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.651869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.651869 (E_RNA) where: Base-Base interactions energy: -45.495 where: short stacking energy: -43.490 Base-Backbone interact. energy: 1.877 local terms energy: -100.034596 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -138.665199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.665199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.665199 (E_RNA) where: Base-Base interactions energy: -56.031 where: short stacking energy: -39.841 Base-Backbone interact. energy: -1.096 local terms energy: -82.144316 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -125.611019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.611019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.611019 (E_RNA) where: Base-Base interactions energy: -40.771 where: short stacking energy: -35.575 Base-Backbone interact. energy: -1.988 local terms energy: -82.852043 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -547.350195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.350195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.350195 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.001 local terms energy: -165.446024 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.456 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -530.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531921 (E_RNA) where: Base-Base interactions energy: -368.450 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.012 local terms energy: -162.069612 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -46.032 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -527.652501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.652501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.652501 (E_RNA) where: Base-Base interactions energy: -368.697 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.001 local terms energy: -158.954737 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.073 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: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -531.800369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800369 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.152 local terms energy: -163.323079 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -511.103465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.103465 (E_RNA) where: Base-Base interactions energy: -362.510 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.016 local terms energy: -149.609403 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.779 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: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -372.297309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.297309 (E_RNA) where: Base-Base interactions energy: -247.342 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.021 local terms energy: -124.934417 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -238.325355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.325355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.325355 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.323 local terms energy: -100.033377 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -164.245267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.245267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.245267 (E_RNA) where: Base-Base interactions energy: -68.480 where: short stacking energy: -54.581 Base-Backbone interact. energy: -0.213 local terms energy: -95.552317 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -121.182256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.182256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.182256 (E_RNA) where: Base-Base interactions energy: -51.342 where: short stacking energy: -38.443 Base-Backbone interact. energy: 2.299 local terms energy: -73.336851 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -123.786910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.786910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.786910 (E_RNA) where: Base-Base interactions energy: -38.199 where: short stacking energy: -17.388 Base-Backbone interact. energy: -0.626 local terms energy: -84.961881 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: 7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -549.081858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081858 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.002 local terms energy: -158.155996 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -547.668884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.668884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668884 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.286 local terms energy: -158.732873 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -532.434955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.434955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434955 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.001 local terms energy: -155.975107 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -529.993623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993623 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.002 local terms energy: -157.489229 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -504.723943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.723943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.723943 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.004 local terms energy: -144.654375 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -47.502 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: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -367.061269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.061269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061269 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -110.370 Base-Backbone interact. energy: -0.017 local terms energy: -126.067970 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -135.447634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.447634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.447634 (E_RNA) where: Base-Base interactions energy: -49.168 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.597 local terms energy: -85.683121 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -214.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.435663 (E_RNA) where: Base-Base interactions energy: -124.064 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.263 local terms energy: -90.107918 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -10.533 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -124.847604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.847604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.847604 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -37.695 Base-Backbone interact. energy: 0.197 local terms energy: -81.602941 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -3.121 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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -129.124224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.124224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.124224 (E_RNA) where: Base-Base interactions energy: -35.579 where: short stacking energy: -35.579 Base-Backbone interact. energy: -0.177 local terms energy: -93.806977 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -545.715306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715306 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.265 local terms energy: -159.098483 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -52.980 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -537.502038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502038 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.123 local terms energy: -155.640260 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -540.523846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523846 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.149213 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -25.709 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -516.489323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.489323 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.011 local terms energy: -140.984075 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -515.642689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642689 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.489 local terms energy: -155.759707 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -370.531511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.531511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.531511 (E_RNA) where: Base-Base interactions energy: -241.101 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.803 local terms energy: -128.627459 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -152.645908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.645908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.645908 (E_RNA) where: Base-Base interactions energy: -67.415 where: short stacking energy: -51.956 Base-Backbone interact. energy: -0.233 local terms energy: -84.997430 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -5.026 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -217.252722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252722 (E_RNA) where: Base-Base interactions energy: -134.140 where: short stacking energy: -57.335 Base-Backbone interact. energy: 0.076 local terms energy: -83.188684 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -7.454 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.771787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.771787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.771787 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -23.706 Base-Backbone interact. energy: -1.950 local terms energy: -79.641656 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: 9.398 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -119.940624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.940624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.940624 (E_RNA) where: Base-Base interactions energy: -36.769 where: short stacking energy: -19.857 Base-Backbone interact. energy: -0.465 local terms energy: -82.706775 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -544.905400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905400 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.832254 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -540.266255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.266255 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.122 local terms energy: -162.743708 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -527.669011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669011 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.015 local terms energy: -156.513247 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -511.404646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.404646 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.444 local terms energy: -144.438340 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -504.902907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902907 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.243 local terms energy: -137.844668 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -382.868724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.868724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868724 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.446 local terms energy: -127.196278 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -34.323 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -234.606796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.606796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.606796 (E_RNA) where: Base-Base interactions energy: -128.222 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.287 local terms energy: -106.097988 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -145.701131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.701131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.701131 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.079 local terms energy: -95.085623 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -138.911864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.911864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.911864 (E_RNA) where: Base-Base interactions energy: -62.636 where: short stacking energy: -33.869 Base-Backbone interact. energy: -1.398 local terms energy: -74.878337 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -122.842334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.842334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.842334 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -30.037 Base-Backbone interact. energy: 0.714 local terms energy: -85.078671 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: 3.989 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -542.356490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.356490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356490 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.003 local terms energy: -161.292190 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -531.090884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090884 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.002 local terms energy: -158.249651 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.196 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -530.224808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.224808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.224808 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.006 local terms energy: -153.478387 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -513.108526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108526 (E_RNA) where: Base-Base interactions energy: -367.038 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.098 local terms energy: -145.972490 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.242 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: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -496.111168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.111168 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.035 local terms energy: -140.304953 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -45.050 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -386.696154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.696154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.696154 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.849 local terms energy: -107.754262 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -27.851 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: 157 Temperature: 1.200000 Total energy: -239.784650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.784650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.784650 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.576 local terms energy: -93.186634 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -9.313 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -139.454139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.454139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.454139 (E_RNA) where: Base-Base interactions energy: -51.803 where: short stacking energy: -36.659 Base-Backbone interact. energy: 2.145 local terms energy: -89.795825 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -141.074569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.074569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.074569 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.727 local terms energy: -82.392970 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -128.679934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.679934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.679934 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -27.768 Base-Backbone interact. energy: -0.557 local terms energy: -85.557718 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -539.199927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199927 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.004 local terms energy: -158.616340 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -530.671168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.671168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671168 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.006 local terms energy: -159.010702 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.360 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: 158 Temperature: 1.000000 Total energy: -537.103389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.103389 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.240 local terms energy: -156.061024 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -512.437430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.437430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437430 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.183 local terms energy: -138.506714 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -503.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.678993 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.010 local terms energy: -133.739674 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -21.360 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -379.857251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.857251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.857251 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -108.195 Base-Backbone interact. energy: 0.224 local terms energy: -111.369259 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -220.691405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.691405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.691405 (E_RNA) where: Base-Base interactions energy: -127.213 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.425 local terms energy: -93.492384 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -149.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.453745 (E_RNA) where: Base-Base interactions energy: -55.398 where: short stacking energy: -40.200 Base-Backbone interact. energy: -0.350 local terms energy: -93.705467 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -114.910347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.910347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.910347 (E_RNA) where: Base-Base interactions energy: -31.745 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.446 local terms energy: -82.719654 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -118.031099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.031099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.031099 (E_RNA) where: Base-Base interactions energy: -38.945 where: short stacking energy: -28.569 Base-Backbone interact. energy: 0.480 local terms energy: -79.566577 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -536.554610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554610 (E_RNA) where: Base-Base interactions energy: -380.217 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.002 local terms energy: -156.335483 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.234 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -531.958138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958138 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.086 local terms energy: -156.777283 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.551 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -515.246122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.246122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.246122 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.002 local terms energy: -150.624195 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.311 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: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -518.787124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.787124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.787124 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -151.750 Base-Backbone interact. energy: 0.407 local terms energy: -147.466850 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -502.866917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866917 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.303 local terms energy: -136.485106 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -403.311113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.311113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.311113 (E_RNA) where: Base-Base interactions energy: -272.925 where: short stacking energy: -115.373 Base-Backbone interact. energy: -0.013 local terms energy: -130.372816 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -34.242 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -229.883820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.883820 (E_RNA) where: Base-Base interactions energy: -138.598 where: short stacking energy: -50.964 Base-Backbone interact. energy: -0.532 local terms energy: -91.122696 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -135.310835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.310835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.310835 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -42.709 Base-Backbone interact. energy: 0.069 local terms energy: -91.186153 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -125.919288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.919288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.919288 (E_RNA) where: Base-Base interactions energy: -45.534 where: short stacking energy: -41.005 Base-Backbone interact. energy: -1.456 local terms energy: -78.928774 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 3.159 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -122.380563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.380563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.380563 (E_RNA) where: Base-Base interactions energy: -29.810 where: short stacking energy: -27.529 Base-Backbone interact. energy: -1.267 local terms energy: -91.303012 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: 2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -538.113896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.113896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.113896 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.012 local terms energy: -152.513366 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -539.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800250 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.002 local terms energy: -159.050827 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -527.047163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047163 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.037 local terms energy: -153.249067 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.581 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -527.120938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.120938 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.002 local terms energy: -148.822053 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.354 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -507.248260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.248260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.248260 (E_RNA) where: Base-Base interactions energy: -347.911 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.014 local terms energy: -159.322873 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.552 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -391.967649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967649 (E_RNA) where: Base-Base interactions energy: -263.510 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.321 local terms energy: -128.136176 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -282.163351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.163351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.163351 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -72.249 Base-Backbone interact. energy: -0.454 local terms energy: -118.907950 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -141.385970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.385970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.385970 (E_RNA) where: Base-Base interactions energy: -58.417 where: short stacking energy: -35.627 Base-Backbone interact. energy: -0.470 local terms energy: -85.795404 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: 5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -151.727206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.727206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.727206 (E_RNA) where: Base-Base interactions energy: -72.747 where: short stacking energy: -35.179 Base-Backbone interact. energy: 0.120 local terms energy: -79.099739 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 5.748 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -131.401951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.401951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.401951 (E_RNA) where: Base-Base interactions energy: -48.065 where: short stacking energy: -28.150 Base-Backbone interact. energy: -2.035 local terms energy: -81.301475 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 4.273 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -553.473060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473060 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.003 local terms energy: -160.668248 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -547.992885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992885 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.005 local terms energy: -169.268841 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.857 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -525.791568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.791568 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.026 local terms energy: -152.677533 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.650 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -527.325975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325975 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.012 local terms energy: -156.441959 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -26.815 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -521.727658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.727658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727658 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.003 local terms energy: -157.532256 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -47.502 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -417.395827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.395827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.395827 (E_RNA) where: Base-Base interactions energy: -284.844 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.228 local terms energy: -132.323783 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -256.321340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.321340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.321340 (E_RNA) where: Base-Base interactions energy: -163.404 where: short stacking energy: -83.904 Base-Backbone interact. energy: -0.667 local terms energy: -92.249748 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -137.042673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.042673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.042673 (E_RNA) where: Base-Base interactions energy: -41.853 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.938 local terms energy: -97.257712 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -123.462033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.462033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.462033 (E_RNA) where: Base-Base interactions energy: -34.689 where: short stacking energy: -29.794 Base-Backbone interact. energy: 0.383 local terms energy: -89.156324 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 2.588 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -118.579471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.579471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.579471 (E_RNA) where: Base-Base interactions energy: -45.690 where: short stacking energy: -35.996 Base-Backbone interact. energy: -0.789 local terms energy: -72.100289 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -543.011089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011089 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.108 local terms energy: -160.940960 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.454 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -546.873662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873662 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.002 local terms energy: -156.233535 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -530.211965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.211965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211965 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.004 local terms energy: -155.354078 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -526.581293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.581293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581293 (E_RNA) where: Base-Base interactions energy: -372.891 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.002 local terms energy: -153.688403 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -514.622385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622385 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.007 local terms energy: -141.629612 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.553 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -396.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.763751 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.236 local terms energy: -127.248444 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -255.948230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.948230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.948230 (E_RNA) where: Base-Base interactions energy: -162.966 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.336 local terms energy: -92.646649 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -16.489 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -131.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.274864 (E_RNA) where: Base-Base interactions energy: -54.470 where: short stacking energy: -41.385 Base-Backbone interact. energy: 0.265 local terms energy: -77.152361 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -122.530458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530458 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.359 local terms energy: -78.321758 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: 1.662 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -127.013131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.013131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.013131 (E_RNA) where: Base-Base interactions energy: -57.482 where: short stacking energy: -32.325 Base-Backbone interact. energy: -0.202 local terms energy: -69.329224 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -546.043863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043863 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.004 local terms energy: -156.985670 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -28.141 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: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -542.674355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674355 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.579 local terms energy: -157.315487 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -541.917140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917140 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.002 local terms energy: -159.677433 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -527.542687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542687 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.199 local terms energy: -150.875454 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -513.277275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.277275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.277275 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.173 local terms energy: -146.918762 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -43.717 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -379.661724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.661724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661724 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -111.655 Base-Backbone interact. energy: 0.622 local terms energy: -120.026142 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -35.458 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -239.776282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.776282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.776282 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.446 local terms energy: -104.614817 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -147.998932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.998932 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.005 local terms energy: -83.384721 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -14.369 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -128.170716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.170716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.170716 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -34.568 Base-Backbone interact. energy: -0.821 local terms energy: -79.446658 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -122.999677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.999677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.999677 (E_RNA) where: Base-Base interactions energy: -41.424 where: short stacking energy: -23.043 Base-Backbone interact. energy: 0.382 local terms energy: -81.957983 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -540.561493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561493 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.842 local terms energy: -157.721712 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.136 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -551.198910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198910 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.006 local terms energy: -159.674371 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.539 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -530.602653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602653 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.009 local terms energy: -157.666968 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -51.153 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -532.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195373 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.080 local terms energy: -164.504244 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -509.232579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.232579 (E_RNA) where: Base-Base interactions energy: -356.507 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.202 local terms energy: -152.523651 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.118 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -401.238717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.238717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.238717 (E_RNA) where: Base-Base interactions energy: -278.797 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.026 local terms energy: -122.416119 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -38.178 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: 164 Temperature: 1.200000 Total energy: -251.132922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.132922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.132922 (E_RNA) where: Base-Base interactions energy: -160.819 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.429 local terms energy: -89.885196 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -146.851190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.851190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.851190 (E_RNA) where: Base-Base interactions energy: -63.222 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.386 local terms energy: -83.243096 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -127.254943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.254943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.254943 (E_RNA) where: Base-Base interactions energy: -46.608 where: short stacking energy: -37.002 Base-Backbone interact. energy: -1.567 local terms energy: -79.080265 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -121.030684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.030684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.030684 (E_RNA) where: Base-Base interactions energy: -36.799 where: short stacking energy: -29.228 Base-Backbone interact. energy: -0.551 local terms energy: -87.251052 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -550.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774267 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.001 local terms energy: -162.046810 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -549.150683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.150683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150683 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.010 local terms energy: -166.089896 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.443 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -535.208920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.208920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208920 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.022 local terms energy: -154.305828 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.451 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -526.633721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.633721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633721 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.001 local terms energy: -144.624541 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -24.825 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -508.825635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.825635 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.002 local terms energy: -143.009187 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -48.399 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -418.151673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.151673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.151673 (E_RNA) where: Base-Base interactions energy: -298.829 where: short stacking energy: -123.132 Base-Backbone interact. energy: -0.255 local terms energy: -119.067084 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -256.670227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670227 (E_RNA) where: Base-Base interactions energy: -162.958 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.733 local terms energy: -94.444664 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -150.093545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.093545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.093545 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.441 local terms energy: -91.593790 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -141.992998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.992998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.992998 (E_RNA) where: Base-Base interactions energy: -54.922 where: short stacking energy: -41.618 Base-Backbone interact. energy: -0.378 local terms energy: -88.287484 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -122.925020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.925020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.925020 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -27.216 Base-Backbone interact. energy: 0.269 local terms energy: -88.948695 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 0.947 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: 166 Temperature: 0.900000 Total energy: -546.850142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.850142 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.001 local terms energy: -164.511594 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -547.117548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117548 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.240 local terms energy: -160.984966 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.757 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -526.318053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318053 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -152.294 Base-Backbone interact. energy: -0.001 local terms energy: -153.258891 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -48.612 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -529.417449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417449 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.014 local terms energy: -154.617952 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.937 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -521.575235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.575235 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.001 local terms energy: -139.915747 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -15.715 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -426.438836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.438836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.438836 (E_RNA) where: Base-Base interactions energy: -287.068 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.350 local terms energy: -139.021188 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -277.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.978468 (E_RNA) where: Base-Base interactions energy: -176.306 where: short stacking energy: -70.239 Base-Backbone interact. energy: -0.295 local terms energy: -101.377522 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -147.766912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.766912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.766912 (E_RNA) where: Base-Base interactions energy: -54.973 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.297 local terms energy: -93.493188 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -132.602907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.602907 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -41.362 Base-Backbone interact. energy: 0.515 local terms energy: -83.500252 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -134.256278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.256278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.256278 (E_RNA) where: Base-Base interactions energy: -47.607 where: short stacking energy: -23.722 Base-Backbone interact. energy: -0.821 local terms energy: -86.638864 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: 3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -548.981202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981202 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.002 local terms energy: -159.497579 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -26.846 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -547.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756886 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.005 local terms energy: -173.495303 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -533.965400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965400 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.468 local terms energy: -155.262852 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.940 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -514.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.638378 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.052 local terms energy: -153.533905 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.188 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: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -513.601623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.601623 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.003 local terms energy: -147.722661 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -25.470 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: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -409.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.904707 (E_RNA) where: Base-Base interactions energy: -282.077 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.268 local terms energy: -127.559024 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -280.103771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.103771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.103771 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -75.134 Base-Backbone interact. energy: -1.130 local terms energy: -98.448463 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -139.463518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.463518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.463518 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -53.148 Base-Backbone interact. energy: 3.842 local terms energy: -90.157382 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -143.426091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.426091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.426091 (E_RNA) where: Base-Base interactions energy: -57.863 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.471 local terms energy: -85.092838 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.257 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -126.190978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.190978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.190978 (E_RNA) where: Base-Base interactions energy: -39.275 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.016 local terms energy: -86.943116 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -541.883716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883716 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.575 local terms energy: -164.505465 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.619 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -541.806518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.806518 (E_RNA) where: Base-Base interactions energy: -380.087 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.003 local terms energy: -161.716454 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -518.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.939865 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.011 local terms energy: -154.691590 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.938 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: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -515.114100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.114100 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.027 local terms energy: -139.731726 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -517.735098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.735098 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.000 local terms energy: -142.796684 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -406.187367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.187367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.187367 (E_RNA) where: Base-Base interactions energy: -280.083 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.643 local terms energy: -125.461137 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -290.992112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.992112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.992112 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.908 local terms energy: -102.542386 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -136.379548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.379548 (E_RNA) where: Base-Base interactions energy: -53.140 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.286 local terms energy: -82.953650 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -150.024354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.024354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.024354 (E_RNA) where: Base-Base interactions energy: -65.009 where: short stacking energy: -35.355 Base-Backbone interact. energy: -1.594 local terms energy: -83.421594 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -124.932777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.932777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.932777 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -40.448 Base-Backbone interact. energy: -0.478 local terms energy: -63.353299 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -549.016552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.016552 (E_RNA) where: Base-Base interactions energy: -378.952 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.001 local terms energy: -170.063639 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.968 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -530.826338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.826338 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.001 local terms energy: -160.113681 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -531.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795705 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.238 local terms energy: -149.128861 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -517.143119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.143119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143119 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.003 local terms energy: -146.445360 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -508.409679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409679 (E_RNA) where: Base-Base interactions energy: -363.923 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.011 local terms energy: -144.475798 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.920 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -411.201283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.201283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.201283 (E_RNA) where: Base-Base interactions energy: -284.584 where: short stacking energy: -116.139 Base-Backbone interact. energy: -1.243 local terms energy: -125.391561 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -269.175784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.175784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.175784 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.705 local terms energy: -93.269802 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -9.388 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -157.864697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.864697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.864697 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.455 local terms energy: -88.517973 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -144.444121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.444121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.444121 (E_RNA) where: Base-Base interactions energy: -46.361 where: short stacking energy: -41.426 Base-Backbone interact. energy: 0.383 local terms energy: -98.466299 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -5.513 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -126.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.741290 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.296 local terms energy: -88.521657 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -539.557463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.557463 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.416 local terms energy: -164.120305 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -536.606858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.606858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.606858 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.006 local terms energy: -152.119115 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.180 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -528.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.307120 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.235462 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.279 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -522.289477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289477 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.019 local terms energy: -154.395873 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -496.916170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.916170 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.044 local terms energy: -140.488141 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -24.160 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -435.767754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.767754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.767754 (E_RNA) where: Base-Base interactions energy: -301.459 where: short stacking energy: -115.241 Base-Backbone interact. energy: 0.331 local terms energy: -134.639859 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.006 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -290.523977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.523977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.523977 (E_RNA) where: Base-Base interactions energy: -181.866 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.793 local terms energy: -107.865650 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -14.989 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -148.721088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.721088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.721088 (E_RNA) where: Base-Base interactions energy: -70.940 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.438 local terms energy: -77.343165 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -133.067046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.067046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.067046 (E_RNA) where: Base-Base interactions energy: -62.666 where: short stacking energy: -50.948 Base-Backbone interact. energy: -0.373 local terms energy: -70.028050 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -116.818098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.818098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.818098 (E_RNA) where: Base-Base interactions energy: -39.882 where: short stacking energy: -31.046 Base-Backbone interact. energy: -0.453 local terms energy: -76.483967 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: 7.947 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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -542.538249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.538249 (E_RNA) where: Base-Base interactions energy: -382.157 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.024 local terms energy: -160.356991 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -524.226846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.226846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.226846 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.818 local terms energy: -164.105717 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -43.658 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -534.396854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.396854 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.001 local terms energy: -157.958576 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.510 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: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -528.042335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.042335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.042335 (E_RNA) where: Base-Base interactions energy: -366.773 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.002 local terms energy: -161.964409 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -514.322308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322308 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.003 local terms energy: -157.099440 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -468.458166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.458166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.458166 (E_RNA) where: Base-Base interactions energy: -333.156 where: short stacking energy: -130.236 Base-Backbone interact. energy: -0.034 local terms energy: -135.267590 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -295.228588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.228588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.228588 (E_RNA) where: Base-Base interactions energy: -181.973 where: short stacking energy: -86.621 Base-Backbone interact. energy: -2.621 local terms energy: -110.634333 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -15.908 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -130.934711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.934711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.934711 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.361 local terms energy: -67.678388 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -2.426 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -128.592247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.592247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.592247 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -34.471 Base-Backbone interact. energy: -0.280 local terms energy: -89.739225 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -126.932440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.932440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.932440 (E_RNA) where: Base-Base interactions energy: -41.885 where: short stacking energy: -23.082 Base-Backbone interact. energy: -0.459 local terms energy: -84.831968 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -10.670 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -535.954862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.954862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954862 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.014 local terms energy: -156.541615 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.253 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -528.287611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287611 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.005 local terms energy: -156.487936 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -538.417246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417246 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.010 local terms energy: -154.796708 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.608 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: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -516.610163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610163 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.000 local terms energy: -146.064841 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.516 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: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -496.413984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.413984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.413984 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.096 local terms energy: -133.831251 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.638 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: 172 Temperature: 1.150000 Total energy: -459.860564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.860564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.860564 (E_RNA) where: Base-Base interactions energy: -323.908 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.288 local terms energy: -135.664590 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -245.525917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.525917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.525917 (E_RNA) where: Base-Base interactions energy: -151.696 where: short stacking energy: -65.333 Base-Backbone interact. energy: 0.130 local terms energy: -93.959691 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -131.991073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.991073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.991073 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -25.460 Base-Backbone interact. energy: -1.291 local terms energy: -80.055027 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -0.388 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -132.252114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.252114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.252114 (E_RNA) where: Base-Base interactions energy: -51.089 where: short stacking energy: -35.661 Base-Backbone interact. energy: -0.321 local terms energy: -80.841721 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -118.478289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.478289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.478289 (E_RNA) where: Base-Base interactions energy: -29.462 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.035 local terms energy: -88.981159 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: 6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -540.809274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809274 (E_RNA) where: Base-Base interactions energy: -378.518 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.121 local terms energy: -162.169905 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -532.294114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.294114 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.003 local terms energy: -157.699663 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -539.628793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.628793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628793 (E_RNA) where: Base-Base interactions energy: -378.936 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.008563 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -504.237440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237440 (E_RNA) where: Base-Base interactions energy: -360.064 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.018 local terms energy: -144.155157 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.888 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -507.086511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.086511 (E_RNA) where: Base-Base interactions energy: -354.862 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.003 local terms energy: -152.221789 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.372 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -456.777463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777463 (E_RNA) where: Base-Base interactions energy: -316.449 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.077 local terms energy: -142.134556 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -264.214245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.214245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.214245 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.423 local terms energy: -108.233058 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -152.364800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.364800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.364800 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.434 local terms energy: -90.988511 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -2.318 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -137.095561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.095561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.095561 (E_RNA) where: Base-Base interactions energy: -44.756 where: short stacking energy: -41.287 Base-Backbone interact. energy: 0.255 local terms energy: -92.594275 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -5.766 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -123.272640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.272640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.272640 (E_RNA) where: Base-Base interactions energy: -53.706 where: short stacking energy: -38.655 Base-Backbone interact. energy: -0.751 local terms energy: -68.815201 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -0.515 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -547.418922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.418922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.418922 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.380 local terms energy: -155.034167 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.939 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -527.030739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030739 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.002 local terms energy: -157.950957 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -529.596868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.596868 (E_RNA) where: Base-Base interactions energy: -379.661 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.002 local terms energy: -150.194017 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -516.259450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259450 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.017 local terms energy: -140.277068 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.838 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -508.017540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017540 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.008 local terms energy: -146.482980 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -454.802260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.802260 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.906 local terms energy: -129.040053 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -15.523 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: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -275.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.175993 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.183 local terms energy: -98.322349 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -129.145190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.145190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.145190 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.564 local terms energy: -85.382038 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: 3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -136.894114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.894114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.894114 (E_RNA) where: Base-Base interactions energy: -52.474 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.309 local terms energy: -84.111150 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: 1.732 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -126.339275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.339275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.339275 (E_RNA) where: Base-Base interactions energy: -47.034 where: short stacking energy: -37.503 Base-Backbone interact. energy: -0.388 local terms energy: -78.917629 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -539.918202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918202 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.008 local terms energy: -158.115358 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.726 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: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -523.779995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779995 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.302 local terms energy: -157.456715 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -27.175 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -529.071385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071385 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.268 local terms energy: -147.512518 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -524.216488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216488 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.008 local terms energy: -149.162933 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -521.559271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.559271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.559271 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.027 local terms energy: -151.748253 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.432 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -473.096452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.096452 (E_RNA) where: Base-Base interactions energy: -336.300 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.286 local terms energy: -136.510548 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -290.267239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.267239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.267239 (E_RNA) where: Base-Base interactions energy: -174.764 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.683 local terms energy: -114.820533 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -12.019 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -188.093701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.093701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.093701 (E_RNA) where: Base-Base interactions energy: -95.440 where: short stacking energy: -52.776 Base-Backbone interact. energy: -0.707 local terms energy: -91.947504 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -131.073711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.073711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.073711 (E_RNA) where: Base-Base interactions energy: -45.082 where: short stacking energy: -32.787 Base-Backbone interact. energy: -2.049 local terms energy: -83.942966 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 3.112 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -117.122142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.122142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.122142 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -32.079 Base-Backbone interact. energy: -0.838 local terms energy: -81.259285 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -548.802227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802227 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.005 local terms energy: -159.283933 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -23.424 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: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -537.443546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443546 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.013 local terms energy: -153.401786 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.857 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -528.613631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.613631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613631 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.108 local terms energy: -161.977915 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -515.966854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966854 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.029 local terms energy: -148.491563 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.274 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -493.024011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024011 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.087 local terms energy: -147.692738 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.139 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -503.496551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.496551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.496551 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.003 local terms energy: -145.996767 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -46.253 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -273.963114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.963114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.963114 (E_RNA) where: Base-Base interactions energy: -161.394 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.205 local terms energy: -112.363874 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -147.877778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.877778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.877778 (E_RNA) where: Base-Base interactions energy: -57.354 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.369 local terms energy: -90.154885 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -141.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.161990 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -40.140 Base-Backbone interact. energy: 2.989 local terms energy: -78.171082 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -140.374731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.374731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.374731 (E_RNA) where: Base-Base interactions energy: -64.620 where: short stacking energy: -42.673 Base-Backbone interact. energy: 0.216 local terms energy: -75.971226 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -10.254 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -535.185993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.185993 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.314 local terms energy: -156.655689 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -537.192793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.192793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192793 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.009 local terms energy: -157.484822 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -51.371 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -538.476338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476338 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.013 local terms energy: -152.449525 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -510.876005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876005 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.001 local terms energy: -153.395261 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -504.823858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823858 (E_RNA) where: Base-Base interactions energy: -357.853 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.016 local terms energy: -146.955720 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -45.323 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -504.838611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838611 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.017 local terms energy: -143.640513 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.785 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -284.088553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.088553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.088553 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.560 local terms energy: -103.919583 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -142.156002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.156002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.156002 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.099 local terms energy: -93.769061 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -133.369574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.369574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.369574 (E_RNA) where: Base-Base interactions energy: -60.374 where: short stacking energy: -33.577 Base-Backbone interact. energy: -0.188 local terms energy: -72.808226 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -123.961335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.961335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.961335 (E_RNA) where: Base-Base interactions energy: -39.235 where: short stacking energy: -32.860 Base-Backbone interact. energy: -1.328 local terms energy: -83.398229 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -544.347291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347291 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.503964 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -542.036808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036808 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.017 local terms energy: -159.147913 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -526.907671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.907671 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.005 local terms energy: -151.758569 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -47.604 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -512.608185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.608185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608185 (E_RNA) where: Base-Base interactions energy: -361.370 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.156 local terms energy: -151.082532 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -522.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498007 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.003 local terms energy: -151.451717 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.143 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -472.148843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.148843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148843 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.018 local terms energy: -131.715571 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -43.976 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -266.399198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399198 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -74.926 Base-Backbone interact. energy: 1.298 local terms energy: -103.831932 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -200.872186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.872186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872186 (E_RNA) where: Base-Base interactions energy: -103.700 where: short stacking energy: -53.512 Base-Backbone interact. energy: -0.910 local terms energy: -96.262311 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -10.260 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -129.625868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.625868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.625868 (E_RNA) where: Base-Base interactions energy: -54.292 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.264 local terms energy: -75.069798 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: 4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -143.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.100451 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -21.950 Base-Backbone interact. energy: -0.471 local terms energy: -86.587134 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -0.676 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -546.445793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445793 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.001 local terms energy: -169.716560 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -533.754186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.754186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.754186 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.016 local terms energy: -154.593743 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -527.942640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942640 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.421 local terms energy: -157.184662 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.086 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: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -529.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137432 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.001 local terms energy: -154.554856 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.720 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -499.677524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.677524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677524 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.099 local terms energy: -138.430205 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -21.436 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -486.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493582 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -133.330 Base-Backbone interact. energy: -1.104 local terms energy: -135.561132 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.406 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -277.488179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.488179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.488179 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -78.089 Base-Backbone interact. energy: -0.453 local terms energy: -106.408146 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -15.096 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -179.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201841 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -51.989 Base-Backbone interact. energy: -1.207 local terms energy: -80.365195 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -137.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.722294 (E_RNA) where: Base-Base interactions energy: -50.266 where: short stacking energy: -43.489 Base-Backbone interact. energy: 0.243 local terms energy: -87.699277 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -123.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.978008 (E_RNA) where: Base-Base interactions energy: -36.534 where: short stacking energy: -29.399 Base-Backbone interact. energy: -1.548 local terms energy: -86.427897 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: 4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -549.967293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.967293 (E_RNA) where: Base-Base interactions energy: -387.805 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.004 local terms energy: -162.158762 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -539.927297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927297 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.003 local terms energy: -165.478058 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.391 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -527.968543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.968543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968543 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.003 local terms energy: -154.864960 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.766 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -515.498343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.498343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.498343 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.004 local terms energy: -151.890321 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -498.560336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.560336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560336 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.136 local terms energy: -143.406145 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.927 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: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -511.121979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.121979 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.112 local terms energy: -148.104209 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.198 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -267.451300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.451300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.451300 (E_RNA) where: Base-Base interactions energy: -157.004 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.423 local terms energy: -110.024540 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -141.287883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.287883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.287883 (E_RNA) where: Base-Base interactions energy: -54.907 where: short stacking energy: -29.624 Base-Backbone interact. energy: -0.538 local terms energy: -85.842302 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.639 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -129.391751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.391751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.391751 (E_RNA) where: Base-Base interactions energy: -36.993 where: short stacking energy: -20.492 Base-Backbone interact. energy: -1.308 local terms energy: -91.163595 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -157.125048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.125048 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -34.264 Base-Backbone interact. energy: -0.567 local terms energy: -85.650551 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: 9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -542.017127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017127 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.576 local terms energy: -163.119944 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.033 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -542.192406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192406 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.157 local terms energy: -158.230661 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -522.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950289 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.003 local terms energy: -159.464787 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -518.504849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.504849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.504849 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.006 local terms energy: -151.295515 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.432 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: 181 Temperature: 1.100000 Total energy: -499.839765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.839765 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.010 local terms energy: -147.328622 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -515.878223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.878223 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.020 local terms energy: -144.994604 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -44.706 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -276.138620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.138620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.138620 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.583 local terms energy: -102.557610 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -155.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.740526 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -35.735 Base-Backbone interact. energy: 0.904 local terms energy: -83.201857 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -134.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.401217 (E_RNA) where: Base-Base interactions energy: -46.697 where: short stacking energy: -36.378 Base-Backbone interact. energy: -0.277 local terms energy: -88.287761 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -130.701620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.701620 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -21.714 Base-Backbone interact. energy: -0.453 local terms energy: -78.288518 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: 5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -549.931437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931437 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.783048 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -535.149363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.149363 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.001 local terms energy: -159.442165 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -16.813 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: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -532.990737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.990737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.990737 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.026 local terms energy: -154.068866 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.691 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -513.236715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.236715 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.019 local terms energy: -150.383048 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -47.346 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -526.140462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.140462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.140462 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.252 local terms energy: -161.644469 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.192 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: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -494.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.347286 (E_RNA) where: Base-Base interactions energy: -356.008 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.161 local terms energy: -138.177892 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.058 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -287.484792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.484792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.484792 (E_RNA) where: Base-Base interactions energy: -186.002 where: short stacking energy: -78.931 Base-Backbone interact. energy: 0.420 local terms energy: -105.259758 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -134.439887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.439887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.439887 (E_RNA) where: Base-Base interactions energy: -48.185 where: short stacking energy: -25.661 Base-Backbone interact. energy: -2.291 local terms energy: -83.963744 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: 0.066 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -136.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.045944 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -28.342 Base-Backbone interact. energy: -0.457 local terms energy: -87.016992 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -0.553 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -137.425810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.425810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.425810 (E_RNA) where: Base-Base interactions energy: -52.598 where: short stacking energy: -26.772 Base-Backbone interact. energy: 0.079 local terms energy: -84.907322 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -546.689221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689221 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.002 local terms energy: -166.291371 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -528.939365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.939365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939365 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.274 local terms energy: -158.053228 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -531.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.989478 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.929196 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -526.343642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.343642 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.021 local terms energy: -153.400398 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -50.284 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -502.814145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.814145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814145 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.012 local terms energy: -144.051092 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -515.185887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185887 (E_RNA) where: Base-Base interactions energy: -372.035 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.069 local terms energy: -143.135400 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.742 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: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -244.132500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.132500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132500 (E_RNA) where: Base-Base interactions energy: -136.627 where: short stacking energy: -76.653 Base-Backbone interact. energy: 0.393 local terms energy: -107.898606 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -158.434347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.434347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.434347 (E_RNA) where: Base-Base interactions energy: -56.597 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.822 local terms energy: -101.015565 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -10.785 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -114.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.682884 (E_RNA) where: Base-Base interactions energy: -33.299 where: short stacking energy: -32.272 Base-Backbone interact. energy: -0.652 local terms energy: -80.732282 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -0.548 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -144.288032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.288032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.288032 (E_RNA) where: Base-Base interactions energy: -59.866 where: short stacking energy: -37.066 Base-Backbone interact. energy: 0.019 local terms energy: -84.469535 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -547.772679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772679 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.003 local terms energy: -164.384778 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -533.223049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223049 (E_RNA) where: Base-Base interactions energy: -375.977 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.244517 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -537.288488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288488 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.007 local terms energy: -161.016510 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -531.343632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343632 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.059 local terms energy: -160.532717 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.299 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -515.878217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.878217 (E_RNA) where: Base-Base interactions energy: -362.364 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.045 local terms energy: -153.469723 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.147 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -494.553108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.553108 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.071 local terms energy: -148.349991 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -243.917546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.917546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.917546 (E_RNA) where: Base-Base interactions energy: -145.198 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.364 local terms energy: -98.355104 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -153.797982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.797982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.797982 (E_RNA) where: Base-Base interactions energy: -63.956 where: short stacking energy: -36.115 Base-Backbone interact. energy: -1.197 local terms energy: -88.736437 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -147.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.626113 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -31.337 Base-Backbone interact. energy: -0.546 local terms energy: -110.418082 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -123.448280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.448280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.448280 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -31.943 Base-Backbone interact. energy: 0.161 local terms energy: -82.224660 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -548.009742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009742 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.002 local terms energy: -157.161843 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.846 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -532.210385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.210385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210385 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.173 local terms energy: -148.315538 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -47.520 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -526.795884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.795884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.795884 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.001 local terms energy: -151.301230 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.326 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -524.735405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.735405 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.002 local terms energy: -151.160677 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -509.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737792 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.622 local terms energy: -148.831056 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -45.118 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -506.065628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.065628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.065628 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.001 local terms energy: -139.209266 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.499 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: 4.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -269.136717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.136717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.136717 (E_RNA) where: Base-Base interactions energy: -163.063 where: short stacking energy: -66.257 Base-Backbone interact. energy: -0.554 local terms energy: -106.555334 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -148.852328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.852328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.852328 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.709 local terms energy: -84.585870 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -2.067 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -137.108134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.108134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.108134 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -41.670 Base-Backbone interact. energy: -0.283 local terms energy: -85.319659 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -124.197049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.197049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.197049 (E_RNA) where: Base-Base interactions energy: -44.606 where: short stacking energy: -39.066 Base-Backbone interact. energy: 0.066 local terms energy: -79.657361 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -544.733675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733675 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.004 local terms energy: -158.266218 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -545.821155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.821155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.821155 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.007 local terms energy: -165.615102 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -535.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804748 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.004 local terms energy: -157.170322 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.946 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -519.295675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.295675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295675 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.001 local terms energy: -147.584290 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.520 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -502.439172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.439172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439172 (E_RNA) where: Base-Base interactions energy: -350.424 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.013 local terms energy: -152.001428 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -509.822588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822588 (E_RNA) where: Base-Base interactions energy: -359.851 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.048 local terms energy: -149.923166 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -263.057081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.057081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.057081 (E_RNA) where: Base-Base interactions energy: -169.887 where: short stacking energy: -71.223 Base-Backbone interact. energy: 0.326 local terms energy: -93.495748 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -13.010 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -135.732760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.732760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.732760 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -26.886 Base-Backbone interact. energy: -0.503 local terms energy: -95.096939 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -6.567 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -134.226337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.226337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.226337 (E_RNA) where: Base-Base interactions energy: -43.238 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.362 local terms energy: -90.626889 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -123.193200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.193200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.193200 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -30.666 Base-Backbone interact. energy: 3.788 local terms energy: -80.329767 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -537.574348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.574348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574348 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.222 local terms energy: -158.670452 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -528.639749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.639749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.639749 (E_RNA) where: Base-Base interactions energy: -368.177 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.001 local terms energy: -161.448432 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -524.028953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.028953 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.025 local terms energy: -156.700973 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.435 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -510.046802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.046802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.046802 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.170 local terms energy: -144.094701 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -504.965625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965625 (E_RNA) where: Base-Base interactions energy: -352.048 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.007 local terms energy: -152.910550 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -508.425055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.425055 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.003 local terms energy: -161.048943 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -276.214359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.214359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.214359 (E_RNA) where: Base-Base interactions energy: -151.579 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.889 local terms energy: -123.746330 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -139.821059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.821059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.821059 (E_RNA) where: Base-Base interactions energy: -48.256 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.533 local terms energy: -91.031880 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -133.606134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.606134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.606134 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -34.520 Base-Backbone interact. energy: -0.347 local terms energy: -89.135120 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -10.217 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -145.455742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.455742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.455742 (E_RNA) where: Base-Base interactions energy: -59.535 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.703 local terms energy: -85.217954 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: 6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -544.184058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184058 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.022 local terms energy: -166.921840 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -535.617727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617727 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.004 local terms energy: -154.122916 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.117 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -528.418236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.418236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418236 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.002 local terms energy: -147.776740 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -49.688 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -512.669971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669971 (E_RNA) where: Base-Base interactions energy: -363.270 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.002 local terms energy: -149.397997 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -518.047578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.047578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.047578 (E_RNA) where: Base-Base interactions energy: -371.946 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.002 local terms energy: -146.099544 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -25.391 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -492.643388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643388 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.124 local terms energy: -137.535493 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -246.857655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.857655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.857655 (E_RNA) where: Base-Base interactions energy: -141.986 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.198 local terms energy: -105.141509 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -141.445328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.445328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.445328 (E_RNA) where: Base-Base interactions energy: -44.772 where: short stacking energy: -44.338 Base-Backbone interact. energy: -1.019 local terms energy: -95.654999 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -132.022498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.022498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.022498 (E_RNA) where: Base-Base interactions energy: -32.011 where: short stacking energy: -28.961 Base-Backbone interact. energy: 1.041 local terms energy: -101.700233 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -120.059774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.059774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.059774 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -30.321 Base-Backbone interact. energy: 0.625 local terms energy: -84.409648 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -552.228675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228675 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.001 local terms energy: -159.097103 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -537.571249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.571249 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.281 local terms energy: -159.709635 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.785 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: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -537.031117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031117 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.007 local terms energy: -164.253021 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.678 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -534.650427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650427 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -149.464 Base-Backbone interact. energy: 0.017 local terms energy: -156.963153 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -27.160 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -509.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.295870 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.005 local terms energy: -153.977287 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -45.329 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -512.975700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975700 (E_RNA) where: Base-Base interactions energy: -372.067 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.002 local terms energy: -140.906612 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -49.213 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -215.146413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.146413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.146413 (E_RNA) where: Base-Base interactions energy: -117.952 where: short stacking energy: -46.206 Base-Backbone interact. energy: -0.004 local terms energy: -97.229416 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -136.782915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.782915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.782915 (E_RNA) where: Base-Base interactions energy: -45.057 where: short stacking energy: -34.421 Base-Backbone interact. energy: 0.936 local terms energy: -92.662044 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -5.633 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: 189 Temperature: 1.300000 Total energy: -130.153114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.153114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.153114 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -37.571 Base-Backbone interact. energy: 0.170 local terms energy: -84.915129 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: 4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -126.255728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.255728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.255728 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -37.127 Base-Backbone interact. energy: -0.794 local terms energy: -77.307584 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -0.280 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -536.922419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.922419 (E_RNA) where: Base-Base interactions energy: -381.453 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.030 local terms energy: -155.439621 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -47.482 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -546.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.206527 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.002 local terms energy: -167.055878 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.484 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -536.554578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554578 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -153.332 Base-Backbone interact. energy: 0.027 local terms energy: -159.686415 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.995 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: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -515.662146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.662146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.662146 (E_RNA) where: Base-Base interactions energy: -362.158 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.016 local terms energy: -153.488217 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -46.333 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -527.064333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.064333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.064333 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.165 local terms energy: -152.725706 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -490.881679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.881679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881679 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.055 local terms energy: -144.614604 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.663 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -207.334757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.334757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.334757 (E_RNA) where: Base-Base interactions energy: -107.088 where: short stacking energy: -51.551 Base-Backbone interact. energy: -1.429 local terms energy: -98.817066 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -132.370924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.370924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.370924 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -25.816 Base-Backbone interact. energy: -0.388 local terms energy: -78.085615 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: 7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -135.237666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.237666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.237666 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.555 local terms energy: -96.339029 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -2.836 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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -145.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.781425 (E_RNA) where: Base-Base interactions energy: -58.472 where: short stacking energy: -49.091 Base-Backbone interact. energy: 0.060 local terms energy: -87.368590 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -546.895521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895521 (E_RNA) where: Base-Base interactions energy: -376.583 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.487 local terms energy: -169.825057 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.850 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -537.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.595679 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.235578 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -523.668725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668725 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.006 local terms energy: -150.385135 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -527.375417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375417 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.124 local terms energy: -150.712089 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.054 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -500.003119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.003119 (E_RNA) where: Base-Base interactions energy: -349.781 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.100 local terms energy: -150.122720 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -44.831 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -508.859227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.859227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859227 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.005 local terms energy: -147.706453 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.895 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -225.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.264923 (E_RNA) where: Base-Base interactions energy: -112.637 where: short stacking energy: -73.864 Base-Backbone interact. energy: 0.004 local terms energy: -112.632139 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -23.745 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -151.811778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.811778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.811778 (E_RNA) where: Base-Base interactions energy: -72.071 where: short stacking energy: -33.315 Base-Backbone interact. energy: -0.339 local terms energy: -79.401713 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: 4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -133.711761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.711761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.711761 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -41.245 Base-Backbone interact. energy: -0.055 local terms energy: -88.445765 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -6.399 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -148.690640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.690640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.690640 (E_RNA) where: Base-Base interactions energy: -62.349 where: short stacking energy: -36.628 Base-Backbone interact. energy: -0.227 local terms energy: -87.045401 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -12.960 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: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -544.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315095 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.001 local terms energy: -154.460495 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.736 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: 192 Temperature: 0.950000 Total energy: -543.372970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.372970 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.000 local terms energy: -160.382780 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.748 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -530.512151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512151 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.005 local terms energy: -156.051620 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.519 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: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -524.522894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.522894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522894 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.156 local terms energy: -157.547691 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -47.846 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -510.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.893059 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.553 local terms energy: -151.835798 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -43.863 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -515.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683761 (E_RNA) where: Base-Base interactions energy: -365.272 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.097 local terms energy: -150.314688 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.837 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -186.600274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.600274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.600274 (E_RNA) where: Base-Base interactions energy: -102.199 where: short stacking energy: -51.671 Base-Backbone interact. energy: -1.660 local terms energy: -83.210588 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -153.578304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.578304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.578304 (E_RNA) where: Base-Base interactions energy: -58.320 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.126 local terms energy: -95.131943 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -127.201456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.201456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.201456 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.260 local terms energy: -80.372956 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -113.972731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.972731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.972731 (E_RNA) where: Base-Base interactions energy: -22.133 where: short stacking energy: -16.626 Base-Backbone interact. energy: -0.495 local terms energy: -91.344884 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: 2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -541.919572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919572 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.001 local terms energy: -161.006961 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.115 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -539.208363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.208363 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.002 local terms energy: -156.172336 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -21.841 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -530.425033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.425033 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.000 local terms energy: -164.452168 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.785 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -529.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.164008 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.005 local terms energy: -162.383848 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -44.959 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -513.475086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475086 (E_RNA) where: Base-Base interactions energy: -362.211 where: short stacking energy: -142.233 Base-Backbone interact. energy: -0.577 local terms energy: -150.837977 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -503.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163850 (E_RNA) where: Base-Base interactions energy: -353.906 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.006 local terms energy: -149.252138 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -48.751 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -152.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.199298 (E_RNA) where: Base-Base interactions energy: -62.162 where: short stacking energy: -48.898 Base-Backbone interact. energy: 2.456 local terms energy: -92.492707 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -140.535946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.535946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.535946 (E_RNA) where: Base-Base interactions energy: -52.654 where: short stacking energy: -52.654 Base-Backbone interact. energy: 1.481 local terms energy: -89.362683 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -135.775232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.775232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.775232 (E_RNA) where: Base-Base interactions energy: -47.569 where: short stacking energy: -31.454 Base-Backbone interact. energy: -0.497 local terms energy: -87.709038 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: 5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -125.981488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.981488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.981488 (E_RNA) where: Base-Base interactions energy: -36.857 where: short stacking energy: -36.121 Base-Backbone interact. energy: -1.549 local terms energy: -87.575578 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: 5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -544.935695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.935695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935695 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.128 local terms energy: -164.542850 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.070 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -518.182882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.182882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.182882 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.048 local terms energy: -150.858535 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -45.429 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -536.084154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084154 (E_RNA) where: Base-Base interactions energy: -383.243 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.006 local terms energy: -152.835233 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.697 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -520.496313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.496313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.496313 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.008 local terms energy: -154.768011 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -506.265001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265001 (E_RNA) where: Base-Base interactions energy: -360.049 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.155 local terms energy: -146.060686 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -44.864 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -507.308266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.308266 (E_RNA) where: Base-Base interactions energy: -363.110 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.003 local terms energy: -144.194815 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -46.102 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: 194 Temperature: 1.200000 Total energy: -145.174865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.174865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.174865 (E_RNA) where: Base-Base interactions energy: -53.309 where: short stacking energy: -31.692 Base-Backbone interact. energy: 2.530 local terms energy: -94.691374 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -146.748221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.748221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.748221 (E_RNA) where: Base-Base interactions energy: -57.539 where: short stacking energy: -48.497 Base-Backbone interact. energy: 2.549 local terms energy: -91.757680 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -166.622188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.622188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.622188 (E_RNA) where: Base-Base interactions energy: -69.945 where: short stacking energy: -43.445 Base-Backbone interact. energy: -1.238 local terms energy: -96.630319 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.188223 (E_RNA) where: Base-Base interactions energy: -33.628 where: short stacking energy: -31.678 Base-Backbone interact. energy: 0.450 local terms energy: -80.010063 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: 6.237 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -551.113908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113908 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.337 local terms energy: -162.937360 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -538.536057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536057 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.133 local terms energy: -164.268147 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -513.915623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915623 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.006 local terms energy: -150.014466 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -523.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403580 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.004 local terms energy: -154.008748 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -504.380168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380168 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.043 local terms energy: -146.760978 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -515.574911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574911 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -149.765 Base-Backbone interact. energy: 0.386 local terms energy: -148.930232 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.528 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -143.926288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.926288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.926288 (E_RNA) where: Base-Base interactions energy: -57.090 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.235 local terms energy: -87.946820 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -148.395321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.395321 (E_RNA) where: Base-Base interactions energy: -60.532 where: short stacking energy: -51.722 Base-Backbone interact. energy: -0.712 local terms energy: -87.150883 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -135.410293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.410293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.410293 (E_RNA) where: Base-Base interactions energy: -32.464 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.130 local terms energy: -102.815971 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -8.167 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -116.390428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.390428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.390428 (E_RNA) where: Base-Base interactions energy: -33.305 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.319 local terms energy: -82.765753 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -13.401 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -551.671666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671666 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.001 local terms energy: -162.761968 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -540.755441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755441 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.001 local terms energy: -166.479175 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.589 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -532.419083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419083 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.000 local terms energy: -157.213101 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -509.801955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.801955 (E_RNA) where: Base-Base interactions energy: -373.638 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.004 local terms energy: -136.159809 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -516.902638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902638 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.004 local terms energy: -147.907443 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.979 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -504.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034531 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -143.362 Base-Backbone interact. energy: 1.883 local terms energy: -147.850980 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.867 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -148.174577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.174577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.174577 (E_RNA) where: Base-Base interactions energy: -65.236 where: short stacking energy: -49.764 Base-Backbone interact. energy: -0.370 local terms energy: -82.568742 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -135.057758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.057758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.057758 (E_RNA) where: Base-Base interactions energy: -51.409 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.258 local terms energy: -83.391222 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -122.679414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.679414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.679414 (E_RNA) where: Base-Base interactions energy: -51.509 where: short stacking energy: -31.438 Base-Backbone interact. energy: -0.099 local terms energy: -71.071948 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: 0.477 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -125.147732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.147732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.147732 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -41.388 Base-Backbone interact. energy: 3.431 local terms energy: -84.833278 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -544.639517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639517 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -152.303056 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.019 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -540.122900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122900 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.004 local terms energy: -168.508810 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -528.234954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.234954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234954 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.001 local terms energy: -154.680725 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.999 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: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -506.657905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657905 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.005 local terms energy: -140.069779 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -501.281172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.281172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.281172 (E_RNA) where: Base-Base interactions energy: -361.145 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.026 local terms energy: -140.109874 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -525.225985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.225985 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.002 local terms energy: -159.975772 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.452 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -131.137935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.137935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.137935 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -28.303 Base-Backbone interact. energy: 0.443 local terms energy: -96.016003 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -0.762 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -135.761355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.761355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.761355 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.161 local terms energy: -96.393514 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -137.554002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.554002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.554002 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.523 local terms energy: -87.771440 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -137.800727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.800727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.800727 (E_RNA) where: Base-Base interactions energy: -63.251 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.746 local terms energy: -73.803424 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: 9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -543.247540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247540 (E_RNA) where: Base-Base interactions energy: -380.673 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.002 local terms energy: -162.967091 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -27.649 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: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -542.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924869 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.588 local terms energy: -157.263357 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -530.111034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.111034 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.011 local terms energy: -155.279824 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -512.655131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.655131 (E_RNA) where: Base-Base interactions energy: -366.296 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.012 local terms energy: -146.346514 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -520.151933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.151933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.151933 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.095 local terms energy: -155.360030 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -501.395917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.395917 (E_RNA) where: Base-Base interactions energy: -361.883 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.042 local terms energy: -139.471794 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -151.971040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.971040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.971040 (E_RNA) where: Base-Base interactions energy: -56.789 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.300 local terms energy: -94.882031 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -166.975505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.975505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.975505 (E_RNA) where: Base-Base interactions energy: -84.683 where: short stacking energy: -41.468 Base-Backbone interact. energy: 0.018 local terms energy: -82.309808 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -127.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.024649 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -34.550 Base-Backbone interact. energy: -1.079 local terms energy: -86.136460 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -16.581 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -133.610318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.610318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.610318 (E_RNA) where: Base-Base interactions energy: -57.110 where: short stacking energy: -34.467 Base-Backbone interact. energy: -0.782 local terms energy: -78.695531 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -548.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217046 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.002 local terms energy: -164.625023 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -545.145590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.145590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.145590 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.003 local terms energy: -164.630154 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -529.349403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.349403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.349403 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.001 local terms energy: -157.409829 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -522.875202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.875202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875202 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.935438 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -511.094038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.094038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.094038 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.010 local terms energy: -146.256868 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.168150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.168150 (E_RNA) where: Base-Base interactions energy: -363.487 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.002 local terms energy: -151.678966 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -156.440722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.440722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.440722 (E_RNA) where: Base-Base interactions energy: -59.243 where: short stacking energy: -46.385 Base-Backbone interact. energy: 0.418 local terms energy: -97.615862 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -136.507342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.507342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.507342 (E_RNA) where: Base-Base interactions energy: -60.324 where: short stacking energy: -44.151 Base-Backbone interact. energy: 3.833 local terms energy: -80.016736 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -129.731228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.731228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.731228 (E_RNA) where: Base-Base interactions energy: -42.108 where: short stacking energy: -36.558 Base-Backbone interact. energy: 3.755 local terms energy: -91.378664 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -120.385248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385248 (E_RNA) where: Base-Base interactions energy: -46.106 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.712 local terms energy: -73.566874 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: 5.278 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -541.959575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959575 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.022 local terms energy: -154.664514 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -538.350179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350179 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.045 local terms energy: -151.044401 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -525.762078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762078 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.583 local terms energy: -155.759152 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.172 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -519.517334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.517334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517334 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.005 local terms energy: -155.862175 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.443 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -519.692758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.692758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.692758 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.008 local terms energy: -134.305997 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.629 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -509.720263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720263 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.005 local terms energy: -141.920796 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -161.171042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.171042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.171042 (E_RNA) where: Base-Base interactions energy: -67.676 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.340 local terms energy: -93.155337 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -150.307363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.307363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.307363 (E_RNA) where: Base-Base interactions energy: -74.713 where: short stacking energy: -32.614 Base-Backbone interact. energy: -0.259 local terms energy: -75.335319 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -133.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.062011 (E_RNA) where: Base-Base interactions energy: -40.436 where: short stacking energy: -25.670 Base-Backbone interact. energy: -0.654 local terms energy: -91.971697 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -128.558037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.558037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.558037 (E_RNA) where: Base-Base interactions energy: -40.338 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.358 local terms energy: -87.862015 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -544.882594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882594 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -158.214 Base-Backbone interact. energy: 0.382 local terms energy: -164.818314 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -541.242794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.242794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242794 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.001 local terms energy: -158.191341 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.811 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: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -539.975351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.975351 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.003 local terms energy: -153.014538 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.233 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -517.277527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277527 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.240 local terms energy: -150.642432 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.362 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -518.702335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.702335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702335 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.214 local terms energy: -148.199904 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -485.938929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.938929 (E_RNA) where: Base-Base interactions energy: -338.418 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.052 local terms energy: -147.468865 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.434 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -154.284619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.284619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.284619 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -52.626 Base-Backbone interact. energy: -0.024 local terms energy: -82.966027 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -145.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.395723 (E_RNA) where: Base-Base interactions energy: -66.489 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.660 local terms energy: -79.357281 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -126.804912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.804912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.804912 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -34.408 Base-Backbone interact. energy: -0.354 local terms energy: -84.142790 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: 4.502 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -123.638298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.638298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.638298 (E_RNA) where: Base-Base interactions energy: -50.998 where: short stacking energy: -30.612 Base-Backbone interact. energy: -0.072 local terms energy: -72.567965 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: 6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -536.394511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.394511 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.008 local terms energy: -158.057568 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -546.710018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710018 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.004 local terms energy: -156.884510 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.945 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -526.583998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.583998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.583998 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.027 local terms energy: -161.585322 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -526.318195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318195 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.003 local terms energy: -161.667275 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -513.316748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.316748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316748 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.020 local terms energy: -141.825056 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -51.241 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -501.279202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.279202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279202 (E_RNA) where: Base-Base interactions energy: -348.644 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.023 local terms energy: -152.612055 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.776 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -130.856178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.856178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.856178 (E_RNA) where: Base-Base interactions energy: -41.663 where: short stacking energy: -37.057 Base-Backbone interact. energy: 0.363 local terms energy: -89.556075 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -0.202 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -138.613376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.613376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.613376 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -31.256 Base-Backbone interact. energy: -1.002 local terms energy: -79.760236 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -133.639096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.639096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.639096 (E_RNA) where: Base-Base interactions energy: -55.283 where: short stacking energy: -43.631 Base-Backbone interact. energy: 2.014 local terms energy: -80.369870 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -11.580 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -123.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.784423 (E_RNA) where: Base-Base interactions energy: -50.356 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.638 local terms energy: -72.791150 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: 6.430 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -528.121650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.121650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.121650 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -147.045 Base-Backbone interact. energy: 0.003 local terms energy: -151.296084 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -533.519479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.519479 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.047 local terms energy: -153.025981 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.997 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: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -533.383461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383461 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.010 local terms energy: -155.401377 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -538.859731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859731 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.000 local terms energy: -154.671284 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -515.123505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123505 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.037 local terms energy: -148.396622 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -511.510530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.510530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510530 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.045 local terms energy: -156.538137 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -157.897525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.897525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.897525 (E_RNA) where: Base-Base interactions energy: -60.208 where: short stacking energy: -38.401 Base-Backbone interact. energy: -0.519 local terms energy: -97.819180 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -155.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.676053 (E_RNA) where: Base-Base interactions energy: -61.398 where: short stacking energy: -34.463 Base-Backbone interact. energy: -1.044 local terms energy: -93.234485 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -16.724 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -160.379193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379193 (E_RNA) where: Base-Base interactions energy: -72.529 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.796 local terms energy: -87.054736 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -2.692 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -124.785920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.785920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.785920 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -41.043 Base-Backbone interact. energy: 0.095 local terms energy: -82.104489 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -544.353813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353813 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.017 local terms energy: -169.238032 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -527.924732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.924732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924732 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.075 local terms energy: -163.537537 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.767 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -535.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057023 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.003 local terms energy: -161.332653 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -524.882535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882535 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.025 local terms energy: -161.651540 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -510.684370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.684370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.684370 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.006 local terms energy: -147.394312 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -509.315855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.315855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.315855 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.004 local terms energy: -152.177869 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.775 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -149.299243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.299243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.299243 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -43.381 Base-Backbone interact. energy: -1.010 local terms energy: -88.143242 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -159.507974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.507974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.507974 (E_RNA) where: Base-Base interactions energy: -68.470 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.525 local terms energy: -90.512997 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -3.930 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -153.088818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.088818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.088818 (E_RNA) where: Base-Base interactions energy: -73.109 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.427 local terms energy: -79.552197 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -135.341508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.341508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.341508 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -34.778 Base-Backbone interact. energy: 2.654 local terms energy: -86.704552 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -542.906114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906114 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.461386 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -536.572435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572435 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.123 local terms energy: -157.080592 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.954 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -534.517061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517061 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.274565 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -528.836693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836693 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.121 local terms energy: -158.166579 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.325 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: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -508.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616736 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.165 local terms energy: -140.837375 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.216 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -492.091045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.091045 (E_RNA) where: Base-Base interactions energy: -340.084 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.347 local terms energy: -151.659817 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.521 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -133.374011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.374011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.374011 (E_RNA) where: Base-Base interactions energy: -40.074 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.852 local terms energy: -93.812392 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -156.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.326755 (E_RNA) where: Base-Base interactions energy: -56.405 where: short stacking energy: -53.394 Base-Backbone interact. energy: 0.987 local terms energy: -100.908779 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -136.266288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.266288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.266288 (E_RNA) where: Base-Base interactions energy: -55.578 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.142 local terms energy: -80.546786 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -133.860293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.860293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.860293 (E_RNA) where: Base-Base interactions energy: -45.646 where: short stacking energy: -28.329 Base-Backbone interact. energy: 1.327 local terms energy: -89.540582 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -544.583147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583147 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.001 local terms energy: -162.956184 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.082 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -531.176980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.176980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176980 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.575 local terms energy: -156.481840 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.203 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -536.304499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304499 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.551 local terms energy: -158.490163 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -21.207 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -522.506613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.506613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506613 (E_RNA) where: Base-Base interactions energy: -369.140 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.009 local terms energy: -153.357293 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -51.323 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -514.495095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.495095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495095 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.005 local terms energy: -146.193293 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.699 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: 206 Temperature: 1.150000 Total energy: -487.713357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.713357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713357 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.023 local terms energy: -135.703021 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.632 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -193.088528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.088528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.088528 (E_RNA) where: Base-Base interactions energy: -96.273 where: short stacking energy: -62.904 Base-Backbone interact. energy: -0.708 local terms energy: -96.107450 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -137.722706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.722706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.722706 (E_RNA) where: Base-Base interactions energy: -50.295 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.790 local terms energy: -86.637213 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: 2.879 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -126.381006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.381006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.381006 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -24.958 Base-Backbone interact. energy: 0.431 local terms energy: -88.464516 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -117.504983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.504983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.504983 (E_RNA) where: Base-Base interactions energy: -60.469 where: short stacking energy: -41.182 Base-Backbone interact. energy: 0.557 local terms energy: -57.593031 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: 6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -549.458031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458031 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.059 local terms energy: -158.661313 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -52.432 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -541.775360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.775360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775360 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -152.878 Base-Backbone interact. energy: 0.802 local terms energy: -158.746069 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -541.337250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.337250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337250 (E_RNA) where: Base-Base interactions energy: -372.180 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.001 local terms energy: -169.155808 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -523.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.241252 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.002 local terms energy: -150.284418 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -524.981237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981237 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.000 local terms energy: -164.356105 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -462.640714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.640714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.640714 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.003 local terms energy: -132.461271 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -40.720 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: 207 Temperature: 1.200000 Total energy: -179.324601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.324601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.324601 (E_RNA) where: Base-Base interactions energy: -84.536 where: short stacking energy: -74.873 Base-Backbone interact. energy: -0.332 local terms energy: -94.456811 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -151.623387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.623387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.623387 (E_RNA) where: Base-Base interactions energy: -67.587 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.886 local terms energy: -83.150327 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: 2.948 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -117.383207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.383207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.383207 (E_RNA) where: Base-Base interactions energy: -27.909 where: short stacking energy: -25.850 Base-Backbone interact. energy: -0.008 local terms energy: -89.465916 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -125.077398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.077398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.077398 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -29.099 Base-Backbone interact. energy: -1.230 local terms energy: -79.720794 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -547.264732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.264732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264732 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.015 local terms energy: -166.413116 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.663 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -543.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633948 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.001 local terms energy: -165.780570 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -536.811103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.811103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.811103 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.003 local terms energy: -155.885741 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -527.462906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.462906 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.001 local terms energy: -156.991028 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -45.609 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: 208 Temperature: 1.100000 Total energy: -518.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918492 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.002 local terms energy: -148.387308 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.595 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -510.980424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.980424 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.149 local terms energy: -141.035413 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -156.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.088874 (E_RNA) where: Base-Base interactions energy: -62.704 where: short stacking energy: -52.305 Base-Backbone interact. energy: -0.206 local terms energy: -93.178947 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -125.837794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.837794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.837794 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.460 local terms energy: -80.604095 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -128.070512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.070512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.070512 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -24.258 Base-Backbone interact. energy: -0.683 local terms energy: -87.789585 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: 3.758 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -115.879222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879222 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -29.377 Base-Backbone interact. energy: 2.562 local terms energy: -78.437694 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.417 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -550.342698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342698 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.011 local terms energy: -164.901246 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.708 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -544.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.223949 (E_RNA) where: Base-Base interactions energy: -378.007 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.005 local terms energy: -166.211875 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -533.637142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637142 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.013 local terms energy: -157.943291 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -523.383017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.383017 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.034 local terms energy: -152.043520 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -513.429132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.429132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429132 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.009 local terms energy: -149.200829 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -505.197311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.197311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197311 (E_RNA) where: Base-Base interactions energy: -357.253 where: short stacking energy: -136.815 Base-Backbone interact. energy: -0.006 local terms energy: -147.937485 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -46.311 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -140.403135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.403135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.403135 (E_RNA) where: Base-Base interactions energy: -49.860 where: short stacking energy: -34.990 Base-Backbone interact. energy: -1.392 local terms energy: -90.877600 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -10.857 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: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -141.162767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.162767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.162767 (E_RNA) where: Base-Base interactions energy: -38.680 where: short stacking energy: -18.373 Base-Backbone interact. energy: -0.356 local terms energy: -102.126378 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -134.437636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437636 (E_RNA) where: Base-Base interactions energy: -60.748 where: short stacking energy: -52.199 Base-Backbone interact. energy: 1.826 local terms energy: -75.515777 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -124.348707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.348707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.348707 (E_RNA) where: Base-Base interactions energy: -41.556 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.438 local terms energy: -82.649031 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -552.220522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220522 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.383828 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.966 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: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -543.611203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.611203 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.003 local terms energy: -162.495355 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.787 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -540.089086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.089086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089086 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.240 local terms energy: -159.002881 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.921 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: 210 Temperature: 1.050000 Total energy: -535.638726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.638726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.638726 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.006 local terms energy: -152.931329 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -527.413841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413841 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.002 local terms energy: -154.632328 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.730 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -507.092505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092505 (E_RNA) where: Base-Base interactions energy: -344.875 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.502 local terms energy: -161.818425 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -134.585204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.585204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.585204 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -36.112 Base-Backbone interact. energy: -0.768 local terms energy: -95.932625 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -7.907 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -125.421651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.421651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.421651 (E_RNA) where: Base-Base interactions energy: -47.017 where: short stacking energy: -36.071 Base-Backbone interact. energy: 0.245 local terms energy: -79.193369 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -141.383952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.383952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.383952 (E_RNA) where: Base-Base interactions energy: -53.101 where: short stacking energy: -29.968 Base-Backbone interact. energy: -1.480 local terms energy: -86.802735 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -120.877173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.877173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.877173 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -32.270 Base-Backbone interact. energy: -0.141 local terms energy: -83.580435 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -550.370875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370875 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.587 local terms energy: -164.383222 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -546.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378066 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.001 local terms energy: -169.647537 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -53.157 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -541.563696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.563696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.563696 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.255 local terms energy: -166.159963 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -519.643338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643338 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.027 local terms energy: -147.901127 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -50.137 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -517.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425383 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.000 local terms energy: -156.457543 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -505.827757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.827757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827757 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.529 local terms energy: -152.149766 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -149.038568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.038568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.038568 (E_RNA) where: Base-Base interactions energy: -62.079 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.872 local terms energy: -86.088294 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -132.852821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.852821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.852821 (E_RNA) where: Base-Base interactions energy: -38.759 where: short stacking energy: -34.144 Base-Backbone interact. energy: -0.178 local terms energy: -93.915089 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -138.565643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.565643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.565643 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.245 local terms energy: -89.233317 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -143.663223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.663223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.663223 (E_RNA) where: Base-Base interactions energy: -61.287 where: short stacking energy: -53.746 Base-Backbone interact. energy: -2.537 local terms energy: -79.839147 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -548.941473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941473 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.004 local terms energy: -161.050515 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -52.107 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -548.748429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748429 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.009 local terms energy: -164.793943 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -23.728 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -534.349875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349875 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.012 local terms energy: -155.052645 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.190 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -519.735239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735239 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.012 local terms energy: -143.038342 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -12.770 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -507.100399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100399 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.333 local terms energy: -145.274971 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.272 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: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -509.311878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.311878 (E_RNA) where: Base-Base interactions energy: -363.825 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.414 local terms energy: -145.072598 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.063 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -149.800404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.800404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.800404 (E_RNA) where: Base-Base interactions energy: -52.217 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.204 local terms energy: -97.746512 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -159.765447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.765447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.765447 (E_RNA) where: Base-Base interactions energy: -81.627 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.528 local terms energy: -77.609501 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: 6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -151.679272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.679272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.679272 (E_RNA) where: Base-Base interactions energy: -58.717 where: short stacking energy: -45.852 Base-Backbone interact. energy: -0.294 local terms energy: -92.829252 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -118.843860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843860 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.355 local terms energy: -73.994820 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: 6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -548.159484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.159484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159484 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.001 local terms energy: -160.179992 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.546 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -538.418242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418242 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.590 local terms energy: -153.059382 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -522.734554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.734554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734554 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.034 local terms energy: -150.824401 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.706 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -508.522848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.522848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.522848 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.001 local terms energy: -149.133173 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.846 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: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -508.869381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.869381 (E_RNA) where: Base-Base interactions energy: -364.325 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.152 local terms energy: -144.392729 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.198 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -521.239551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.239551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239551 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.001 local terms energy: -146.471017 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.161 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -179.033713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.033713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.033713 (E_RNA) where: Base-Base interactions energy: -74.576 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.852 local terms energy: -103.605446 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -11.756 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -142.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.237829 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -42.789 Base-Backbone interact. energy: 0.333 local terms energy: -83.770237 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -123.888110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.888110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.888110 (E_RNA) where: Base-Base interactions energy: -42.537 where: short stacking energy: -25.654 Base-Backbone interact. energy: 1.301 local terms energy: -82.651684 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: 9.130 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -141.284540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.284540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.284540 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -42.065 Base-Backbone interact. energy: -1.018 local terms energy: -92.525404 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -556.658124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.658124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658124 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.003 local terms energy: -175.570334 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -26.192 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -526.725797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.725797 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.008 local terms energy: -150.611754 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.586 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -524.400249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.400249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.400249 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.082 local terms energy: -152.791041 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.645 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: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -524.145779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.145779 (E_RNA) where: Base-Base interactions energy: -370.960 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.002 local terms energy: -153.713667 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -520.348449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.348449 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.006 local terms energy: -139.836875 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -495.519509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.519509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.519509 (E_RNA) where: Base-Base interactions energy: -355.078 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.008 local terms energy: -140.433644 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -46.765 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: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -157.185748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.185748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.185748 (E_RNA) where: Base-Base interactions energy: -62.365 where: short stacking energy: -37.161 Base-Backbone interact. energy: -0.115 local terms energy: -96.563475 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -137.462315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.462315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.462315 (E_RNA) where: Base-Base interactions energy: -51.094 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.306 local terms energy: -86.245351 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -132.628537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.628537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.628537 (E_RNA) where: Base-Base interactions energy: -39.866 where: short stacking energy: -35.476 Base-Backbone interact. energy: 1.230 local terms energy: -94.573980 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -121.252717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.252717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.252717 (E_RNA) where: Base-Base interactions energy: -57.284 where: short stacking energy: -29.131 Base-Backbone interact. energy: 0.163 local terms energy: -64.130925 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: 7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -550.459800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459800 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.002 local terms energy: -169.080101 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.917 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -529.487774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.487774 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.057 local terms energy: -157.166213 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.404 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: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -539.407869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407869 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.025 local terms energy: -158.199139 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -45.783 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: 215 Temperature: 1.050000 Total energy: -533.138807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138807 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.429022 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.129 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -515.079724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079724 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -147.189 Base-Backbone interact. energy: 0.205 local terms energy: -149.207561 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -483.762825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.762825 (E_RNA) where: Base-Base interactions energy: -338.779 where: short stacking energy: -138.294 Base-Backbone interact. energy: 0.486 local terms energy: -145.470245 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.259 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -151.493185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.493185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.493185 (E_RNA) where: Base-Base interactions energy: -62.923 where: short stacking energy: -40.860 Base-Backbone interact. energy: -1.112 local terms energy: -87.457681 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: 4.439 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -140.903813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.903813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.903813 (E_RNA) where: Base-Base interactions energy: -56.684 where: short stacking energy: -44.589 Base-Backbone interact. energy: -1.047 local terms energy: -83.172714 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 10.518 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -139.873189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.873189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.873189 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.681 local terms energy: -99.550712 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.199 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -144.596384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.596384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.596384 (E_RNA) where: Base-Base interactions energy: -58.354 where: short stacking energy: -39.685 Base-Backbone interact. energy: -1.990 local terms energy: -86.538769 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -545.681993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.681993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681993 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.005 local terms energy: -159.423251 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -542.230435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.230435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230435 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -154.512455 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.718 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: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -538.554976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554976 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.297 local terms energy: -152.087623 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.240 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -530.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446776 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.575 local terms energy: -154.892999 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.540 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -517.474541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.474541 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.003 local terms energy: -160.404411 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -478.291969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.291969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.291969 (E_RNA) where: Base-Base interactions energy: -338.156 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.005 local terms energy: -140.130987 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -45.068 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -148.020947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.020947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.020947 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.332 local terms energy: -97.556875 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -18.137 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: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -149.441311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.441311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.441311 (E_RNA) where: Base-Base interactions energy: -69.947 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.205 local terms energy: -79.289126 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 3.651 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -121.316825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.316825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.316825 (E_RNA) where: Base-Base interactions energy: -33.373 where: short stacking energy: -28.223 Base-Backbone interact. energy: 2.751 local terms energy: -90.694207 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -132.985907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.985907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.985907 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -30.048 Base-Backbone interact. energy: -0.419 local terms energy: -89.971081 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -7.748 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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -531.016629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.016629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.016629 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.002 local terms energy: -152.662223 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -527.749842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.749842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749842 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.002 local terms energy: -153.288365 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -531.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336240 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.003 local terms energy: -157.508416 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -526.252074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252074 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.074 local terms energy: -140.706633 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -502.592482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592482 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -138.956 Base-Backbone interact. energy: 0.877 local terms energy: -145.677225 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -499.524482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.524482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524482 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.026 local terms energy: -142.604986 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.498 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -145.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.049211 (E_RNA) where: Base-Base interactions energy: -63.975 where: short stacking energy: -39.321 Base-Backbone interact. energy: 0.329 local terms energy: -81.402763 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -143.951193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.951193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.951193 (E_RNA) where: Base-Base interactions energy: -57.420 where: short stacking energy: -54.286 Base-Backbone interact. energy: -1.154 local terms energy: -85.754473 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -129.915515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.915515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.915515 (E_RNA) where: Base-Base interactions energy: -60.529 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.681 local terms energy: -68.705415 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: 3.799 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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -126.766896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.766896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.766896 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -20.616 Base-Backbone interact. energy: -0.474 local terms energy: -86.337117 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: 4.785 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -552.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411277 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -160.757 Base-Backbone interact. energy: 0.120 local terms energy: -158.012422 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -535.783140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783140 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.016 local terms energy: -149.589056 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -538.436076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.436076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436076 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.022 local terms energy: -162.316809 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -523.846989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.846989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846989 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.009 local terms energy: -153.533629 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -46.155 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -516.854899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.854899 (E_RNA) where: Base-Base interactions energy: -360.021 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.020 local terms energy: -156.813559 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.325 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -478.109203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.109203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.109203 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -123.298 Base-Backbone interact. energy: -0.003 local terms energy: -139.500343 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -43.797 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -144.413708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.413708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413708 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -38.612 Base-Backbone interact. energy: 1.004 local terms energy: -95.711744 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -144.731978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.731978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.731978 (E_RNA) where: Base-Base interactions energy: -44.818 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.366 local terms energy: -99.547932 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -5.061 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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -137.753876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.753876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.753876 (E_RNA) where: Base-Base interactions energy: -53.022 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.378 local terms energy: -84.423586 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -125.294334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.294334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.294334 (E_RNA) where: Base-Base interactions energy: -46.034 where: short stacking energy: -37.154 Base-Backbone interact. energy: 2.112 local terms energy: -82.363253 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -545.481733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481733 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.002 local terms energy: -162.730182 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -533.066020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066020 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.001 local terms energy: -153.761766 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.185 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -523.606848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.606848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.606848 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.351 local terms energy: -150.451798 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.601 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -512.892761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892761 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.210 local terms energy: -150.926221 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -508.129346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129346 (E_RNA) where: Base-Base interactions energy: -358.083 where: short stacking energy: -142.612 Base-Backbone interact. energy: 1.411 local terms energy: -151.457674 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -44.969 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -504.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487195 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.001 local terms energy: -137.823763 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -157.716894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.716894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.716894 (E_RNA) where: Base-Base interactions energy: -58.922 where: short stacking energy: -48.973 Base-Backbone interact. energy: 0.441 local terms energy: -99.235988 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -148.265491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.265491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.265491 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -26.351 Base-Backbone interact. energy: 3.363 local terms energy: -85.192652 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -131.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.485315 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.559 local terms energy: -82.852050 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -116.220895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.220895 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -14.175 Base-Backbone interact. energy: 1.499 local terms energy: -84.634350 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: 5.349 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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -540.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301476 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.002 local terms energy: -158.413020 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -538.717323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.717323 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.021 local terms energy: -156.438973 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.586 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -525.822812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822812 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.045 local terms energy: -156.609929 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -520.221630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.221630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.221630 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.711 local terms energy: -158.118228 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.693 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -510.588729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.588729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588729 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.000 local terms energy: -149.700202 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.933 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -493.434966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.434966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.434966 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.018 local terms energy: -138.817030 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -144.143965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.143965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.143965 (E_RNA) where: Base-Base interactions energy: -57.972 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.639 local terms energy: -85.533441 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -158.218882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.218882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.218882 (E_RNA) where: Base-Base interactions energy: -72.707 where: short stacking energy: -43.196 Base-Backbone interact. energy: -0.429 local terms energy: -85.083690 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -129.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.328111 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -37.875 Base-Backbone interact. energy: -0.724 local terms energy: -86.848195 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -122.298067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.298067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.298067 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -38.010 Base-Backbone interact. energy: -0.708 local terms energy: -75.144235 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: 0.342 tors. eta vs tors. theta energy: -5.349 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -547.670333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670333 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.045 local terms energy: -163.345837 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -535.004736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.004736 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.084 local terms energy: -162.536341 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -26.530 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -531.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.993872 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.004 local terms energy: -165.951901 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.235 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -520.866416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866416 (E_RNA) where: Base-Base interactions energy: -371.404 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.580 local terms energy: -148.882351 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -501.521385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521385 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.152 local terms energy: -134.355951 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -504.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.812761 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -139.440 Base-Backbone interact. energy: 1.789 local terms energy: -141.095137 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -166.538063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.538063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.538063 (E_RNA) where: Base-Base interactions energy: -70.804 where: short stacking energy: -45.116 Base-Backbone interact. energy: 0.123 local terms energy: -95.857671 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -145.796481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.796481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.796481 (E_RNA) where: Base-Base interactions energy: -60.561 where: short stacking energy: -35.120 Base-Backbone interact. energy: -0.347 local terms energy: -84.888470 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -126.038316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.038316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.038316 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -31.556 Base-Backbone interact. energy: -1.606 local terms energy: -85.689052 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: 8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -122.560355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.560355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.560355 (E_RNA) where: Base-Base interactions energy: -45.764 where: short stacking energy: -32.431 Base-Backbone interact. energy: 0.834 local terms energy: -77.630279 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -550.024888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024888 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.009 local terms energy: -167.747867 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -530.104714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.104714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104714 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.755 local terms energy: -156.275799 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -542.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.576359 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.157 local terms energy: -156.440005 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.188 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -521.231782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.231782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.231782 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.003 local terms energy: -151.846166 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.138 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -517.767838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767838 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.002 local terms energy: -145.511651 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -20.945 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -502.404239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.404239 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.001 local terms energy: -146.605685 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -160.600907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.600907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.600907 (E_RNA) where: Base-Base interactions energy: -60.386 where: short stacking energy: -49.881 Base-Backbone interact. energy: 0.544 local terms energy: -100.758907 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -137.009922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.009922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.009922 (E_RNA) where: Base-Base interactions energy: -55.881 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.254 local terms energy: -80.874951 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 3.459 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: 222 Temperature: 1.300000 Total energy: -129.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086141 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -27.787 Base-Backbone interact. energy: 0.377 local terms energy: -91.093337 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -140.398403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.398403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.398403 (E_RNA) where: Base-Base interactions energy: -59.034 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.105 local terms energy: -81.380637 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -551.532486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532486 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.003 local terms energy: -156.328272 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -546.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888224 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.043 local terms energy: -166.357277 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.738 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: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -530.186902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.186902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186902 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.157 local terms energy: -145.366874 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -523.641423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641423 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.010 local terms energy: -151.014261 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -518.908630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.908630 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.002 local terms energy: -148.059395 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -497.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772320 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.059 local terms energy: -146.788629 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.540 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -170.998544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.998544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.998544 (E_RNA) where: Base-Base interactions energy: -67.712 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.421 local terms energy: -102.866324 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -11.494 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: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -133.804262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.804262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.804262 (E_RNA) where: Base-Base interactions energy: -47.699 where: short stacking energy: -41.653 Base-Backbone interact. energy: 0.750 local terms energy: -87.394264 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -133.349805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.349805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.349805 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -29.151 Base-Backbone interact. energy: -0.093 local terms energy: -90.283435 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -0.858 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -110.834121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.834121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.834121 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -25.215 Base-Backbone interact. energy: 4.723 local terms energy: -79.617659 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -544.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715085 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.000 local terms energy: -164.033853 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -21.844 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -543.212704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.212704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212704 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.000 local terms energy: -168.867437 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -52.560 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: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -532.868115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868115 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.006 local terms energy: -155.418156 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.386 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -528.234855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.234855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234855 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.001 local terms energy: -156.292811 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -501.499758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.499758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.499758 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.014 local terms energy: -153.533894 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.137 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -513.506209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506209 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.001 local terms energy: -151.095394 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -144.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.756740 (E_RNA) where: Base-Base interactions energy: -58.746 where: short stacking energy: -47.351 Base-Backbone interact. energy: -0.166 local terms energy: -86.877381 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: 4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -152.942319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.942319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.942319 (E_RNA) where: Base-Base interactions energy: -48.938 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.263 local terms energy: -103.740892 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -13.969 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -128.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.767879 (E_RNA) where: Base-Base interactions energy: -40.672 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.581 local terms energy: -87.776015 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -116.139493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.139493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.139493 (E_RNA) where: Base-Base interactions energy: -34.563 where: short stacking energy: -20.350 Base-Backbone interact. energy: 3.144 local terms energy: -84.720846 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: 7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -550.080485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.080485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080485 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.001 local terms energy: -169.411942 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -537.702301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702301 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.001 local terms energy: -158.942325 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.216 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: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -535.168788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168788 (E_RNA) where: Base-Base interactions energy: -379.229 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.939232 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.780 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -517.231492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231492 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.022 local terms energy: -142.617747 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.031 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -518.299605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299605 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.099 local terms energy: -148.182600 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.501 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -510.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.003814 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.001 local terms energy: -151.316669 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -48.486 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -157.096752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.096752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.096752 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.916 local terms energy: -93.908349 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -146.050816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.050816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.050816 (E_RNA) where: Base-Base interactions energy: -56.844 where: short stacking energy: -37.587 Base-Backbone interact. energy: -0.152 local terms energy: -89.055463 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: 5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.460252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.460252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.460252 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -24.895 Base-Backbone interact. energy: -0.506 local terms energy: -72.791343 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -113.638734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.638734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.638734 (E_RNA) where: Base-Base interactions energy: -32.807 where: short stacking energy: -21.502 Base-Backbone interact. energy: -1.545 local terms energy: -79.672778 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: 5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -554.846337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846337 (E_RNA) where: Base-Base interactions energy: -388.280 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.239 local terms energy: -167.098482 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -539.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397760 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.010 local terms energy: -166.726627 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -529.113293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113293 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.926098 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -514.448180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.448180 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.020 local terms energy: -152.394159 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.988 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -493.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.587096 (E_RNA) where: Base-Base interactions energy: -357.436 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.051 local terms energy: -136.100045 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -44.651 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -497.985006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.985006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.985006 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -142.513 Base-Backbone interact. energy: 1.056 local terms energy: -146.722031 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.475 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -152.589209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.589209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589209 (E_RNA) where: Base-Base interactions energy: -52.455 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.591 local terms energy: -100.054221 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -158.718228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.718228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.718228 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -44.396 Base-Backbone interact. energy: 1.976 local terms energy: -86.877325 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -135.614982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.614982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.614982 (E_RNA) where: Base-Base interactions energy: -39.957 where: short stacking energy: -39.735 Base-Backbone interact. energy: -0.316 local terms energy: -95.371444 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -120.515261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.515261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.515261 (E_RNA) where: Base-Base interactions energy: -39.394 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.627 local terms energy: -80.494065 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -11.302 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -549.900025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900025 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.001 local terms energy: -161.876724 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -545.290304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290304 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.123 local terms energy: -158.640673 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -533.153191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153191 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.489683 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.874 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -514.546558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.546558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546558 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.001 local terms energy: -151.965223 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.737 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -487.389622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.389622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.389622 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.652 local terms energy: -131.473972 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -498.493034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.493034 (E_RNA) where: Base-Base interactions energy: -339.976 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.192 local terms energy: -158.325502 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.918 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -194.674658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.674658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674658 (E_RNA) where: Base-Base interactions energy: -98.606 where: short stacking energy: -45.510 Base-Backbone interact. energy: 2.194 local terms energy: -98.263050 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -132.375673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375673 (E_RNA) where: Base-Base interactions energy: -44.242 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.113 local terms energy: -88.021466 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -133.797906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.797906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.797906 (E_RNA) where: Base-Base interactions energy: -57.989 where: short stacking energy: -31.882 Base-Backbone interact. energy: -2.526 local terms energy: -73.282959 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -1.513 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -129.651845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.651845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.651845 (E_RNA) where: Base-Base interactions energy: -41.938 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.891 local terms energy: -86.822611 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: 2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -547.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139017 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.001 local terms energy: -169.650746 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.262 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -545.836974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.836974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836974 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.005 local terms energy: -170.565350 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.001 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -531.122338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122338 (E_RNA) where: Base-Base interactions energy: -381.385 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.003 local terms energy: -149.734290 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -519.557182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.557182 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.002 local terms energy: -160.080459 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -510.016846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016846 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.001 local terms energy: -141.232622 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -498.552922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552922 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.200 local terms energy: -138.271277 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -47.961 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -142.725898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725898 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -32.551 Base-Backbone interact. energy: 1.071 local terms energy: -96.251024 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: 2.742 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: 228 Temperature: 1.250000 Total energy: -170.180863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.180863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.180863 (E_RNA) where: Base-Base interactions energy: -78.773 where: short stacking energy: -43.310 Base-Backbone interact. energy: 0.096 local terms energy: -91.503463 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -143.729595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.729595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.729595 (E_RNA) where: Base-Base interactions energy: -67.483 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.590 local terms energy: -75.656455 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -127.361615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361615 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.350 local terms energy: -89.408588 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.236 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: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -543.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027641 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.007 local terms energy: -156.544186 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -533.017873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.017873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017873 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -141.053 Base-Backbone interact. energy: 0.448 local terms energy: -161.366336 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.004 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -539.544252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544252 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.001 local terms energy: -162.767499 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -517.739555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739555 (E_RNA) where: Base-Base interactions energy: -363.561 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.043 local terms energy: -154.134772 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.390 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -508.221350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.221350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221350 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.027 local terms energy: -144.984906 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -501.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.250134 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.002 local terms energy: -149.793241 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.513 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -164.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.984658 (E_RNA) where: Base-Base interactions energy: -66.891 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.581 local terms energy: -98.059636 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -183.427800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.427800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.427800 (E_RNA) where: Base-Base interactions energy: -104.255 where: short stacking energy: -58.712 Base-Backbone interact. energy: -0.136 local terms energy: -79.036694 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -136.867613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.867613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.867613 (E_RNA) where: Base-Base interactions energy: -54.379 where: short stacking energy: -25.761 Base-Backbone interact. energy: 1.707 local terms energy: -84.195458 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -119.435836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.435836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.435836 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -23.710 Base-Backbone interact. energy: 0.337 local terms energy: -79.570895 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.661 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -556.074163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074163 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.281 local terms energy: -163.657593 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.625 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: 230 Temperature: 0.950000 Total energy: -535.503167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.503167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.503167 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.162 local terms energy: -155.447314 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -522.916112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.916112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916112 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.005 local terms energy: -151.557000 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -526.303720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.303720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.303720 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.030 local terms energy: -156.770944 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.143 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: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -501.389733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.389733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.389733 (E_RNA) where: Base-Base interactions energy: -348.813 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.025 local terms energy: -152.551813 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -43.405 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -503.271666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.271666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.271666 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.043 local terms energy: -142.175430 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -45.762 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -186.991012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.991012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.991012 (E_RNA) where: Base-Base interactions energy: -98.428 where: short stacking energy: -51.075 Base-Backbone interact. energy: -0.327 local terms energy: -88.236273 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -125.228556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.228556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.228556 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.475 local terms energy: -81.806506 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -140.621864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.621864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.621864 (E_RNA) where: Base-Base interactions energy: -54.527 where: short stacking energy: -40.865 Base-Backbone interact. energy: 2.183 local terms energy: -90.595664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -120.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.232531 (E_RNA) where: Base-Base interactions energy: -40.213 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.544 local terms energy: -79.529028 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: 7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -548.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574395 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.009 local terms energy: -159.298187 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.695 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -530.467182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.467182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467182 (E_RNA) where: Base-Base interactions energy: -377.841 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.083 local terms energy: -152.543754 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -522.135860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.135860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135860 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.730 local terms energy: -158.757132 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -520.930895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930895 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.011 local terms energy: -141.349859 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -509.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868474 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.060 local terms energy: -132.580442 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -50.422 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -521.028894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028894 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.002 local terms energy: -152.187664 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -174.278639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278639 (E_RNA) where: Base-Base interactions energy: -69.910 where: short stacking energy: -47.766 Base-Backbone interact. energy: -0.925 local terms energy: -103.443530 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -14.082 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -147.307463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.307463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.307463 (E_RNA) where: Base-Base interactions energy: -52.327 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.236 local terms energy: -94.743502 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -124.321017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.321017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.321017 (E_RNA) where: Base-Base interactions energy: -37.165 where: short stacking energy: -34.303 Base-Backbone interact. energy: 2.200 local terms energy: -90.691230 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -121.245273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.245273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.245273 (E_RNA) where: Base-Base interactions energy: -45.441 where: short stacking energy: -36.838 Base-Backbone interact. energy: 0.364 local terms energy: -76.168238 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: 5.087 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -552.682453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.682453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682453 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.000 local terms energy: -174.421088 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.486 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -530.068337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068337 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.004 local terms energy: -162.600140 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -533.854394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.854394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854394 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.043 local terms energy: -158.321258 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -26.756 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: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -525.400649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.400649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.400649 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.314 local terms energy: -155.665848 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -524.995839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.995839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995839 (E_RNA) where: Base-Base interactions energy: -371.330 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.002 local terms energy: -153.663053 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -51.682 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -510.834973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834973 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.016 local terms energy: -153.748766 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.666 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -162.915208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.915208 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -45.896 Base-Backbone interact. energy: 0.183 local terms energy: -96.473745 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -134.582080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.582080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.582080 (E_RNA) where: Base-Base interactions energy: -42.796 where: short stacking energy: -38.457 Base-Backbone interact. energy: 2.214 local terms energy: -94.824628 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -144.727834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.727834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.727834 (E_RNA) where: Base-Base interactions energy: -65.406 where: short stacking energy: -33.497 Base-Backbone interact. energy: -1.702 local terms energy: -77.619842 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: 1.798 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -133.863539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.863539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.863539 (E_RNA) where: Base-Base interactions energy: -47.919 where: short stacking energy: -35.187 Base-Backbone interact. energy: -0.255 local terms energy: -85.781511 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -542.919679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.919679 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.005 local terms energy: -167.200435 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -539.095490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.095490 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.165 local terms energy: -159.378367 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -527.578233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.578233 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.003 local terms energy: -147.608608 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.123 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -529.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.826325 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.001 local terms energy: -156.576716 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -516.969903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969903 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.001 local terms energy: -154.175720 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.550 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -510.038625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038625 (E_RNA) where: Base-Base interactions energy: -349.686 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.023 local terms energy: -160.329556 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.277 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -170.063600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.063600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.063600 (E_RNA) where: Base-Base interactions energy: -76.453 where: short stacking energy: -44.859 Base-Backbone interact. energy: 1.375 local terms energy: -94.985347 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -132.837935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.837935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.837935 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.658 local terms energy: -91.637972 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: 4.878 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -123.674788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.674788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.674788 (E_RNA) where: Base-Base interactions energy: -37.972 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.266 local terms energy: -85.965263 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -125.204581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204581 (E_RNA) where: Base-Base interactions energy: -43.672 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.355 local terms energy: -81.499696 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -553.252974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252974 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.002 local terms energy: -157.356383 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.065 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -538.008461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008461 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.790 local terms energy: -164.190642 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -542.415463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415463 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.007 local terms energy: -159.027298 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -523.438740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.438740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.438740 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.041 local terms energy: -153.373313 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -510.675219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675219 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -141.293 Base-Backbone interact. energy: -0.002 local terms energy: -145.338891 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.773 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -505.159812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.159812 (E_RNA) where: Base-Base interactions energy: -355.051 where: short stacking energy: -134.922 Base-Backbone interact. energy: 1.742 local terms energy: -151.851114 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.630 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -173.459057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.459057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.459057 (E_RNA) where: Base-Base interactions energy: -80.303 where: short stacking energy: -48.404 Base-Backbone interact. energy: 0.009 local terms energy: -93.165248 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -140.921282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.921282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.921282 (E_RNA) where: Base-Base interactions energy: -53.332 where: short stacking energy: -41.188 Base-Backbone interact. energy: -0.665 local terms energy: -86.925264 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: 4.567 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -135.195954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.195954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.195954 (E_RNA) where: Base-Base interactions energy: -49.571 where: short stacking energy: -34.244 Base-Backbone interact. energy: -0.377 local terms energy: -85.248024 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -127.763257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.763257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.763257 (E_RNA) where: Base-Base interactions energy: -51.706 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.336 local terms energy: -78.462986 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: 6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -544.951428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951428 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.025 local terms energy: -155.865146 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -19.279 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -543.412991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412991 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.000 local terms energy: -161.920310 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -525.369826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369826 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.218 local terms energy: -152.467758 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -532.570867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.570867 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.006 local terms energy: -154.187788 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.680 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -515.147435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.147435 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.586 local terms energy: -143.525704 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -25.032 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: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -517.547650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.547650 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.004 local terms energy: -147.202761 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -213.433666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.433666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.433666 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -51.051 Base-Backbone interact. energy: -1.044 local terms energy: -103.762841 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -170.582749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.582749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.582749 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.258 local terms energy: -96.515048 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -138.206238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.206238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.206238 (E_RNA) where: Base-Base interactions energy: -51.147 where: short stacking energy: -39.203 Base-Backbone interact. energy: 1.545 local terms energy: -89.106576 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -139.090341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.090341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.090341 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -34.290 Base-Backbone interact. energy: 3.462 local terms energy: -73.852279 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -2.961 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -545.862065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862065 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.008 local terms energy: -164.244715 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -539.342059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342059 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.003 local terms energy: -163.059750 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.356 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -531.764151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764151 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.006 local terms energy: -155.695030 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -519.674224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674224 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.004 local terms energy: -153.656904 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -511.893233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.893233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893233 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.002 local terms energy: -146.096275 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.144 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -508.604548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.604548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604548 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.019 local terms energy: -151.352591 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -22.086 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -182.401306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.401306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.401306 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -42.660 Base-Backbone interact. energy: -0.948 local terms energy: -97.204185 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -195.037574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.037574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.037574 (E_RNA) where: Base-Base interactions energy: -97.955 where: short stacking energy: -40.517 Base-Backbone interact. energy: -1.184 local terms energy: -95.898795 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.765 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -134.745513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.745513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.745513 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -28.674 Base-Backbone interact. energy: 1.099 local terms energy: -90.190195 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -131.083549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.083549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.083549 (E_RNA) where: Base-Base interactions energy: -46.971 where: short stacking energy: -28.879 Base-Backbone interact. energy: -0.855 local terms energy: -83.257812 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -550.144358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144358 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.000 local terms energy: -166.239833 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.506 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -534.647117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647117 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.003 local terms energy: -156.825445 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.649 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -523.508694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508694 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.001 local terms energy: -150.467201 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.883 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -523.998458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.998458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.998458 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.001 local terms energy: -153.359675 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -515.090344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.090344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090344 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.108 local terms energy: -144.817124 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -501.668252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.668252 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.003 local terms energy: -141.827807 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.899 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -169.920943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.920943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.920943 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.355 local terms energy: -84.410280 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -201.917037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.917037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.917037 (E_RNA) where: Base-Base interactions energy: -106.453 where: short stacking energy: -54.421 Base-Backbone interact. energy: 2.054 local terms energy: -98.882564 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -132.998968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.998968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.998968 (E_RNA) where: Base-Base interactions energy: -56.214 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.585 local terms energy: -76.200058 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -131.331489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.331489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331489 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.328 local terms energy: -66.175796 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -553.949811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949811 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.002 local terms energy: -168.628000 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -20.665 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: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -532.479602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.479602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.479602 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.016 local terms energy: -156.491970 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -530.030425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.030425 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.008 local terms energy: -154.185325 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.998 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -530.909679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.909679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.909679 (E_RNA) where: Base-Base interactions energy: -372.012 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.000 local terms energy: -158.897356 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -512.299812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299812 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.014 local terms energy: -150.888523 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.329 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -500.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330374 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -132.007 Base-Backbone interact. energy: 0.252 local terms energy: -143.971658 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -244.410011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.410011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410011 (E_RNA) where: Base-Base interactions energy: -147.065 where: short stacking energy: -76.098 Base-Backbone interact. energy: -0.350 local terms energy: -96.994906 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -149.345901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.345901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.345901 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.474 local terms energy: -83.870056 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -6.595 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -131.345963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.345963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.345963 (E_RNA) where: Base-Base interactions energy: -56.354 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.889 local terms energy: -74.102976 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: 8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -141.002692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.002692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.002692 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.284 local terms energy: -87.283161 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -547.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987782 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.005 local terms energy: -163.349753 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -537.038052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.038052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.038052 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.008 local terms energy: -151.190537 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -521.871308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.871308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.871308 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.002 local terms energy: -148.749184 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -516.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.099898 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.091 local terms energy: -144.574054 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.766 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -512.125813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.125813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.125813 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.002 local terms energy: -154.096134 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -513.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.485623 (E_RNA) where: Base-Base interactions energy: -365.545 where: short stacking energy: -147.349 Base-Backbone interact. energy: 0.306 local terms energy: -148.245848 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -245.735945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.735945 (E_RNA) where: Base-Base interactions energy: -138.960 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.243 local terms energy: -106.532378 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -139.910036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.910036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.910036 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.132 local terms energy: -90.468337 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 0.355 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -133.358005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.358005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.358005 (E_RNA) where: Base-Base interactions energy: -53.072 where: short stacking energy: -29.799 Base-Backbone interact. energy: 0.022 local terms energy: -80.307156 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -131.984625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.984625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.984625 (E_RNA) where: Base-Base interactions energy: -59.708 where: short stacking energy: -38.532 Base-Backbone interact. energy: -0.751 local terms energy: -72.169095 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -13.081 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: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -537.298915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.298915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298915 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.046 local terms energy: -159.770829 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -559.230129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.230129 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.007 local terms energy: -174.342397 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -537.820287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.820287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820287 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.001 local terms energy: -162.374583 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -518.020055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020055 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.577 local terms energy: -147.907681 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -26.324 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -521.169544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.169544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.169544 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.001 local terms energy: -150.828695 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.719 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -511.272970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.272970 (E_RNA) where: Base-Base interactions energy: -350.487 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.088 local terms energy: -160.698038 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -225.773441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.773441 (E_RNA) where: Base-Base interactions energy: -118.380 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.646 local terms energy: -106.947586 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -149.761342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.761342 (E_RNA) where: Base-Base interactions energy: -58.439 where: short stacking energy: -44.623 Base-Backbone interact. energy: 1.431 local terms energy: -92.753482 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -4.986 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -169.068367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.068367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.068367 (E_RNA) where: Base-Base interactions energy: -71.645 where: short stacking energy: -34.672 Base-Backbone interact. energy: -0.893 local terms energy: -96.530358 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -8.031 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -126.663494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.663494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.663494 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.860 local terms energy: -81.522545 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -544.660926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660926 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.001 local terms energy: -160.600280 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -537.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322810 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.701106 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -530.363725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.363725 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.706 local terms energy: -162.737082 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.403 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -524.217546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.217546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217546 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -134.995 Base-Backbone interact. energy: 0.100 local terms energy: -161.009112 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -512.090963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090963 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.005 local terms energy: -151.047869 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.295 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: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -503.475830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.475830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.475830 (E_RNA) where: Base-Base interactions energy: -357.585 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.024 local terms energy: -145.867296 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.764 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -222.065757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.065757 (E_RNA) where: Base-Base interactions energy: -120.445 where: short stacking energy: -62.708 Base-Backbone interact. energy: -1.315 local terms energy: -100.305631 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -133.650056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.650056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.650056 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.359 local terms energy: -93.569669 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -168.394562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.394562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.394562 (E_RNA) where: Base-Base interactions energy: -88.426 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.299 local terms energy: -81.675420 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -114.492050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.492050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.492050 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -25.270 Base-Backbone interact. energy: 0.464 local terms energy: -73.894970 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: 9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -547.237960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237960 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.170767 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -541.742037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.742037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.742037 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.317884 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -524.771210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.771210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771210 (E_RNA) where: Base-Base interactions energy: -372.666 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.005 local terms energy: -152.100945 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -530.256900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256900 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.003 local terms energy: -153.439707 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.675 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -502.903705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903705 (E_RNA) where: Base-Base interactions energy: -359.243 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.006 local terms energy: -143.655034 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -41.959 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -511.968393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968393 (E_RNA) where: Base-Base interactions energy: -366.660 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.004 local terms energy: -145.304312 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -17.890 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -209.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.139453 (E_RNA) where: Base-Base interactions energy: -101.392 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.332 local terms energy: -107.415861 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -136.649090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.649090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.649090 (E_RNA) where: Base-Base interactions energy: -40.687 where: short stacking energy: -32.796 Base-Backbone interact. energy: 0.581 local terms energy: -96.542875 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -131.146346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.146346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.146346 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -35.724 Base-Backbone interact. energy: 1.349 local terms energy: -83.600975 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -186.872913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872913 (E_RNA) where: Base-Base interactions energy: -92.903 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.426 local terms energy: -93.544329 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -6.962 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -547.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699003 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.338994 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -51.856 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -544.781870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781870 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.005 local terms energy: -154.338530 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -521.545970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545970 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.004 local terms energy: -156.305517 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -519.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.997753 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.281 local terms energy: -149.117507 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -45.659 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -498.715757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715757 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -133.535 Base-Backbone interact. energy: 1.228 local terms energy: -144.137025 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -501.788634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788634 (E_RNA) where: Base-Base interactions energy: -362.683 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.051 local terms energy: -141.774782 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -202.638294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.638294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.638294 (E_RNA) where: Base-Base interactions energy: -109.511 where: short stacking energy: -55.912 Base-Backbone interact. energy: -0.432 local terms energy: -92.694401 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -135.590449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.590449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.590449 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -45.916 Base-Backbone interact. energy: -0.433 local terms energy: -84.099655 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: 3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -136.306053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.306053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306053 (E_RNA) where: Base-Base interactions energy: -51.499 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.420 local terms energy: -84.386628 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -163.973084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.973084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.973084 (E_RNA) where: Base-Base interactions energy: -88.555 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.584 local terms energy: -74.833991 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -546.280387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.280387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.280387 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.000 local terms energy: -167.462140 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -540.203274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203274 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.239 local terms energy: -158.071865 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -526.020272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.020272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020272 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.003 local terms energy: -152.862113 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -521.003673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.003673 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.024 local terms energy: -151.263365 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.629 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -514.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.623058 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -143.448 Base-Backbone interact. energy: 0.296 local terms energy: -149.000556 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -503.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.403846 (E_RNA) where: Base-Base interactions energy: -357.164 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.011 local terms energy: -146.228286 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.610 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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -216.139891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.139891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139891 (E_RNA) where: Base-Base interactions energy: -117.294 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.023 local terms energy: -98.823036 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -133.213787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.213787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.213787 (E_RNA) where: Base-Base interactions energy: -44.236 where: short stacking energy: -28.313 Base-Backbone interact. energy: -1.193 local terms energy: -87.784969 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 0.713 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -130.620674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.620674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.620674 (E_RNA) where: Base-Base interactions energy: -47.361 where: short stacking energy: -26.448 Base-Backbone interact. energy: 0.797 local terms energy: -84.056641 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -142.540952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.540952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.540952 (E_RNA) where: Base-Base interactions energy: -68.217 where: short stacking energy: -35.876 Base-Backbone interact. energy: -0.071 local terms energy: -74.252486 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -4.529 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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -541.450691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450691 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.005 local terms energy: -166.340311 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.965 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -535.600745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.600745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600745 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.010 local terms energy: -153.585138 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.702 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -531.848722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.848722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848722 (E_RNA) where: Base-Base interactions energy: -365.961 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.002 local terms energy: -166.007035 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.371 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: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -519.779456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.779456 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.009 local terms energy: -143.956990 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.067 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -524.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323715 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.253 local terms energy: -156.015102 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -499.433982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.433982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433982 (E_RNA) where: Base-Base interactions energy: -354.016 where: short stacking energy: -137.364 Base-Backbone interact. energy: 0.083 local terms energy: -145.500750 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -207.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.062114 (E_RNA) where: Base-Base interactions energy: -116.275 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.461 local terms energy: -91.149926 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -144.095279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.095279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.095279 (E_RNA) where: Base-Base interactions energy: -49.232 where: short stacking energy: -36.365 Base-Backbone interact. energy: -0.543 local terms energy: -94.320320 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -121.459762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.459762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.459762 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -34.509 Base-Backbone interact. energy: 0.239 local terms energy: -82.824306 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: 12.094 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: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -116.540353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.540353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.540353 (E_RNA) where: Base-Base interactions energy: -38.550 where: short stacking energy: -22.720 Base-Backbone interact. energy: 3.510 local terms energy: -81.501048 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -544.406799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406799 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.290 local terms energy: -164.860659 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -539.727597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727597 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.002 local terms energy: -166.362327 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -530.583609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583609 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.006 local terms energy: -151.419280 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -516.674816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.674816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674816 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.003 local terms energy: -148.023579 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.685 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -516.252914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.252914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.252914 (E_RNA) where: Base-Base interactions energy: -372.381 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.009 local terms energy: -143.862826 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -19.017 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -505.695972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.695972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695972 (E_RNA) where: Base-Base interactions energy: -351.072 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.597 local terms energy: -154.026906 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -237.886765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.886765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.886765 (E_RNA) where: Base-Base interactions energy: -131.009 where: short stacking energy: -69.125 Base-Backbone interact. energy: -1.263 local terms energy: -105.614419 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -16.938 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -170.539077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.539077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.539077 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.586 local terms energy: -87.610938 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: 2.236 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: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -135.944775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.944775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.944775 (E_RNA) where: Base-Base interactions energy: -43.314 where: short stacking energy: -41.465 Base-Backbone interact. energy: -1.185 local terms energy: -91.445905 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -121.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.280995 (E_RNA) where: Base-Base interactions energy: -43.852 where: short stacking energy: -34.439 Base-Backbone interact. energy: -0.068 local terms energy: -77.360701 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -5.314 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -550.158454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.158454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.158454 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.001 local terms energy: -172.573637 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -533.929848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929848 (E_RNA) where: Base-Base interactions energy: -370.282 where: short stacking energy: -149.166 Base-Backbone interact. energy: 0.617 local terms energy: -164.265010 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -46.304 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -539.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313837 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.002 local terms energy: -157.981267 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.007 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -525.822576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822576 (E_RNA) where: Base-Base interactions energy: -372.148 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.027 local terms energy: -153.836093 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -505.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969958 (E_RNA) where: Base-Base interactions energy: -356.572 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.001 local terms energy: -149.771071 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -24.069 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: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -510.186300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.186300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.186300 (E_RNA) where: Base-Base interactions energy: -358.079 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.004 local terms energy: -152.103375 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.310 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -247.725003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.725003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.725003 (E_RNA) where: Base-Base interactions energy: -141.228 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.638 local terms energy: -106.019741 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -135.758142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.758142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.758142 (E_RNA) where: Base-Base interactions energy: -47.314 where: short stacking energy: -37.980 Base-Backbone interact. energy: -1.106 local terms energy: -87.338753 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -139.039149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.039149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.039149 (E_RNA) where: Base-Base interactions energy: -44.351 where: short stacking energy: -31.350 Base-Backbone interact. energy: -0.985 local terms energy: -93.949186 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: 3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -114.507939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.507939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.507939 (E_RNA) where: Base-Base interactions energy: -35.231 where: short stacking energy: -27.427 Base-Backbone interact. energy: 0.185 local terms energy: -79.462613 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: 4.604 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -554.972879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972879 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.153865 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -528.535975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.535975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.535975 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.001 local terms energy: -149.122133 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.722 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: 248 Temperature: 1.000000 Total energy: -522.447606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.447606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.447606 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.004 local terms energy: -156.540219 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.920 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -523.558689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.558689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.558689 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.083 local terms energy: -150.205258 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.551 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -520.287203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287203 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.607 local terms energy: -153.936975 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.895 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -510.315623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.315623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315623 (E_RNA) where: Base-Base interactions energy: -367.518 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.009 local terms energy: -142.789081 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.877 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -219.569543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.569543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.569543 (E_RNA) where: Base-Base interactions energy: -114.812 where: short stacking energy: -67.041 Base-Backbone interact. energy: 0.094 local terms energy: -104.851746 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -19.032 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -191.042492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.042492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.042492 (E_RNA) where: Base-Base interactions energy: -114.225 where: short stacking energy: -47.866 Base-Backbone interact. energy: 0.199 local terms energy: -77.016553 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -140.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.949705 (E_RNA) where: Base-Base interactions energy: -58.624 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.935 local terms energy: -81.391579 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -3.435 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -134.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.933593 (E_RNA) where: Base-Base interactions energy: -52.613 where: short stacking energy: -43.093 Base-Backbone interact. energy: -0.232 local terms energy: -82.088342 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -535.223676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.223676 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.002 local terms energy: -154.237812 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -537.440089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.440089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440089 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -149.105 Base-Backbone interact. energy: 0.123 local terms energy: -157.288101 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.250 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -527.844338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.844338 (E_RNA) where: Base-Base interactions energy: -368.449 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.010 local terms energy: -159.385375 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.519 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -519.408658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.408658 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.009 local terms energy: -144.501436 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -518.923785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923785 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.671 local terms energy: -149.640522 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -506.328455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.328455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328455 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.002 local terms energy: -151.803528 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.414 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -229.436162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436162 (E_RNA) where: Base-Base interactions energy: -128.959 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.109 local terms energy: -100.367454 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -17.755 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -185.229254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.229254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.229254 (E_RNA) where: Base-Base interactions energy: -90.580 where: short stacking energy: -56.323 Base-Backbone interact. energy: -0.845 local terms energy: -93.804607 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -10.341 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -143.779076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.779076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.779076 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -31.715 Base-Backbone interact. energy: 0.045 local terms energy: -79.753675 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -121.230434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.230434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.230434 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.702 local terms energy: -66.450912 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: 15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -538.962592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.962592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.962592 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.089 local terms energy: -160.174431 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -538.878188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878188 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.002 local terms energy: -156.980091 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.613 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: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -530.677211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.677211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677211 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.011 local terms energy: -151.982096 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -24.683 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -519.665727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.665727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665727 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.009 local terms energy: -148.445062 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.025 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -507.968731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.968731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968731 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.431 local terms energy: -156.116047 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.286 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -507.770505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.770505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770505 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.002 local terms energy: -141.912817 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -264.385782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.385782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.385782 (E_RNA) where: Base-Base interactions energy: -161.948 where: short stacking energy: -63.603 Base-Backbone interact. energy: -1.307 local terms energy: -101.130609 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -13.275 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -139.680696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.680696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680696 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -32.463 Base-Backbone interact. energy: -0.377 local terms energy: -98.713727 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -167.914846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.914846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.914846 (E_RNA) where: Base-Base interactions energy: -79.284 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.480 local terms energy: -88.151024 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -119.612715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612715 (E_RNA) where: Base-Base interactions energy: -32.637 where: short stacking energy: -32.325 Base-Backbone interact. energy: 0.154 local terms energy: -87.754292 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -535.229299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.229299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.229299 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.003 local terms energy: -161.625500 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -26.080 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: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -529.207667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.207667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.207667 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.002 local terms energy: -150.908343 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.576 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -530.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120026 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.000 local terms energy: -156.996347 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.748 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -513.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.952764 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.016 local terms energy: -155.124128 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -27.173 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: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -497.870775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870775 (E_RNA) where: Base-Base interactions energy: -361.628 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.005 local terms energy: -136.237681 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.677 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -499.613587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.613587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.613587 (E_RNA) where: Base-Base interactions energy: -358.708 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.020 local terms energy: -140.885055 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -211.709429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.709429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.709429 (E_RNA) where: Base-Base interactions energy: -117.164 where: short stacking energy: -48.447 Base-Backbone interact. energy: -0.520 local terms energy: -94.025002 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -148.122032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.122032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.122032 (E_RNA) where: Base-Base interactions energy: -50.552 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.202 local terms energy: -97.367985 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -153.040725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.040725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.040725 (E_RNA) where: Base-Base interactions energy: -68.157 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.456 local terms energy: -84.427791 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -2.998 tors. eta vs tors. theta energy: -0.485 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -126.772685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.772685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.772685 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.053 local terms energy: -83.052432 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -3.343 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -549.437312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437312 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.005 local terms energy: -159.804736 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -26.439 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -541.631483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.631483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.631483 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.000 local terms energy: -160.616389 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -527.257289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257289 (E_RNA) where: Base-Base interactions energy: -370.389 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.007 local terms energy: -157.124163 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -513.800995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800995 (E_RNA) where: Base-Base interactions energy: -374.086 where: short stacking energy: -144.035 Base-Backbone interact. energy: 0.972 local terms energy: -140.687978 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.233 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -512.627130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627130 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.004 local terms energy: -144.803758 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.935 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: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -506.268608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.268608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.268608 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.075 local terms energy: -140.079549 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -21.456 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -149.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.384367 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.338 local terms energy: -102.573502 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: 0.541 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -196.150143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.150143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.150143 (E_RNA) where: Base-Base interactions energy: -100.708 where: short stacking energy: -45.731 Base-Backbone interact. energy: -0.841 local terms energy: -94.601177 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -137.505019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.505019 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -32.826 Base-Backbone interact. energy: -1.136 local terms energy: -93.782489 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -6.912 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -122.534657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.534657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.534657 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -40.731 Base-Backbone interact. energy: -0.902 local terms energy: -71.214958 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -544.953369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.953369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.953369 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.173 local terms energy: -154.891322 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -540.219447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.219447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219447 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.003 local terms energy: -163.462300 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.485 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -546.523982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523982 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.010 local terms energy: -165.469483 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -529.392972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.392972 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.003 local terms energy: -159.630133 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.140 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -519.284195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.284195 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.032 local terms energy: -154.530032 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -511.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.509009 (E_RNA) where: Base-Base interactions energy: -356.623 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.002 local terms energy: -154.884241 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -140.426854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.426854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.426854 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -40.431 Base-Backbone interact. energy: 0.118 local terms energy: -82.214909 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: 5.602 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -217.402970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.402970 (E_RNA) where: Base-Base interactions energy: -114.562 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.593 local terms energy: -102.248567 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -126.361391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361391 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.626 local terms energy: -87.639982 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -147.094685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.094685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.094685 (E_RNA) where: Base-Base interactions energy: -59.445 where: short stacking energy: -42.148 Base-Backbone interact. energy: -1.168 local terms energy: -86.481524 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -544.205030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205030 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.019 local terms energy: -165.595079 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -548.906452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906452 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -155.549 Base-Backbone interact. energy: 0.384 local terms energy: -168.912129 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -518.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.027857 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.414 local terms energy: -149.892975 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.879 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -528.696539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.696539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696539 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.131 local terms energy: -154.256242 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -505.879861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.879861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879861 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -141.023 Base-Backbone interact. energy: -0.100 local terms energy: -153.079508 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -493.241172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.241172 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.003 local terms energy: -140.282276 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -208.633591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.633591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.633591 (E_RNA) where: Base-Base interactions energy: -114.089 where: short stacking energy: -64.238 Base-Backbone interact. energy: -0.140 local terms energy: -94.404345 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -139.358963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.358963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.358963 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.910 local terms energy: -88.208568 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -130.246676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.246676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.246676 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -37.965 Base-Backbone interact. energy: -0.389 local terms energy: -80.381308 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: 0.086 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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -129.406490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.406490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.406490 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -30.828 Base-Backbone interact. energy: 3.851 local terms energy: -86.133834 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: 7.166 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -543.663566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.663566 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -155.736 Base-Backbone interact. energy: 0.677 local terms energy: -160.493302 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -540.308878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.308878 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -152.465 Base-Backbone interact. energy: 0.988 local terms energy: -165.532844 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -516.658378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658378 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.001 local terms energy: -148.057689 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.093 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: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -512.422700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422700 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.001 local terms energy: -148.437245 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.791 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: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -514.401969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401969 (E_RNA) where: Base-Base interactions energy: -354.218 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.313553 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.131 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: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -460.613433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.613433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613433 (E_RNA) where: Base-Base interactions energy: -317.789 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.036 local terms energy: -143.172010 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.209 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: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -192.050473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.050473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.050473 (E_RNA) where: Base-Base interactions energy: -88.291 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.492 local terms energy: -103.267418 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -133.350726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.350726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.350726 (E_RNA) where: Base-Base interactions energy: -35.831 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.905 local terms energy: -98.197280 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -6.341 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -123.753744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.753744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.753744 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.323 local terms energy: -84.571764 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -1.529 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -129.539243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.539243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.539243 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -27.369 Base-Backbone interact. energy: 0.029 local terms energy: -86.509908 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: 2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -550.010648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.010648 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.003 local terms energy: -159.785958 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -529.589994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.589994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589994 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.107 local terms energy: -146.116899 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -27.863 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: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -520.517867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517867 (E_RNA) where: Base-Base interactions energy: -372.534 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.096 local terms energy: -147.887610 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -516.037619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.037619 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.004 local terms energy: -152.899373 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.812 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -515.683936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683936 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.064 local terms energy: -143.324688 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -451.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.418093 (E_RNA) where: Base-Base interactions energy: -313.139 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.121 local terms energy: -138.157741 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -24.335 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -168.190468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.190468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.190468 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -37.658 Base-Backbone interact. energy: -1.131 local terms energy: -97.894033 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -141.698660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.698660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.698660 (E_RNA) where: Base-Base interactions energy: -55.970 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.035 local terms energy: -85.693332 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -127.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.385638 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -36.703 Base-Backbone interact. energy: 1.839 local terms energy: -82.672933 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -122.750695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.750695 (E_RNA) where: Base-Base interactions energy: -33.996 where: short stacking energy: -30.212 Base-Backbone interact. energy: 0.024 local terms energy: -88.779022 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -15.412 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -548.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170787 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.006 local terms energy: -164.449294 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -50.820 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -539.674499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.674499 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.046 local terms energy: -155.987557 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -523.669455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669455 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.003 local terms energy: -152.170385 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -518.031972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.031972 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.001 local terms energy: -144.643645 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -49.188 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -498.154857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.154857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.154857 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.102 local terms energy: -128.892246 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -42.865 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -472.765896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.765896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765896 (E_RNA) where: Base-Base interactions energy: -339.489 where: short stacking energy: -127.878 Base-Backbone interact. energy: 0.061 local terms energy: -133.338212 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.883 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -149.929299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.929299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.929299 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.206 local terms energy: -82.636389 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -140.917305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.917305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.917305 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -28.108 Base-Backbone interact. energy: -1.460 local terms energy: -86.467028 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: 7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -130.090841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.090841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.090841 (E_RNA) where: Base-Base interactions energy: -55.280 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.299 local terms energy: -74.512264 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -130.888387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.888387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.888387 (E_RNA) where: Base-Base interactions energy: -58.386 where: short stacking energy: -31.587 Base-Backbone interact. energy: 0.537 local terms energy: -73.238836 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -19.577 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: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -548.550579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550579 (E_RNA) where: Base-Base interactions energy: -379.683 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.004 local terms energy: -170.549367 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -542.323235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323235 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.590 local terms energy: -160.831859 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.179 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -520.046535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.046535 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.514 local terms energy: -156.034380 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.567 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -513.443728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.443728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443728 (E_RNA) where: Base-Base interactions energy: -373.313 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.011 local terms energy: -140.119351 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.531 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -472.047575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.047575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.047575 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.244 local terms energy: -134.634575 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -42.382 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -502.627560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.627560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627560 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.042 local terms energy: -137.361447 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.565 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: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -158.012186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.012186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.012186 (E_RNA) where: Base-Base interactions energy: -57.071 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.572 local terms energy: -100.369214 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -3.328 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: 258 Temperature: 1.250000 Total energy: -142.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.170847 (E_RNA) where: Base-Base interactions energy: -57.284 where: short stacking energy: -57.284 Base-Backbone interact. energy: 0.645 local terms energy: -86.617903 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -145.752929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.752929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.752929 (E_RNA) where: Base-Base interactions energy: -70.846 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.422 local terms energy: -74.571364 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -146.181020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.181020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.181020 (E_RNA) where: Base-Base interactions energy: -56.659 where: short stacking energy: -42.479 Base-Backbone interact. energy: -0.598 local terms energy: -90.420072 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: 4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -562.429397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429397 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.126 local terms energy: -166.207022 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.423 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: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -527.314698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314698 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.009 local terms energy: -158.001654 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -522.426289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.426289 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.042 local terms energy: -150.646291 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -526.406103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.406103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406103 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.002 local terms energy: -146.521480 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.033 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -489.215922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.215922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215922 (E_RNA) where: Base-Base interactions energy: -337.317 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.083 local terms energy: -151.815954 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -507.672428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.672428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672428 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.003 local terms energy: -146.983392 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -21.048 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: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -173.327445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.327445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.327445 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -42.756 Base-Backbone interact. energy: -1.407 local terms energy: -99.436275 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: 2.439 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -133.701447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.701447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.701447 (E_RNA) where: Base-Base interactions energy: -61.786 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.042 local terms energy: -71.872909 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: 11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -137.904363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.904363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.904363 (E_RNA) where: Base-Base interactions energy: -53.881 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.441 local terms energy: -83.582447 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: 2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -129.180100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.180100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.180100 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -30.315 Base-Backbone interact. energy: -1.155 local terms energy: -79.895499 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -539.731100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731100 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.011 local terms energy: -156.830571 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -550.918192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.918192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918192 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.002 local terms energy: -160.894073 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.117 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -530.408665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.408665 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.080 local terms energy: -144.062504 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -531.438230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.438230 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.007 local terms energy: -158.489839 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -20.815 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: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -518.268061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268061 (E_RNA) where: Base-Base interactions energy: -373.168 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.004 local terms energy: -145.096281 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -505.715556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.715556 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.035 local terms energy: -146.977750 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.672 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -156.189679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.189679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.189679 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -34.238 Base-Backbone interact. energy: -1.140 local terms energy: -82.900818 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: 4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -150.200293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.200293 (E_RNA) where: Base-Base interactions energy: -62.978 where: short stacking energy: -40.917 Base-Backbone interact. energy: 0.154 local terms energy: -87.375960 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -1.510 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -126.830151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.830151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.830151 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -34.622 Base-Backbone interact. energy: 1.311 local terms energy: -83.198938 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -139.578141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.578141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.578141 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.482 local terms energy: -92.198895 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -537.867286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.867286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.867286 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.009 local terms energy: -157.661390 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.470 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: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -525.094209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094209 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.292 local terms energy: -150.960442 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -542.364169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364169 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.001 local terms energy: -165.500246 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -519.081588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.081588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081588 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.002 local terms energy: -149.923558 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.898 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -512.417001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417001 (E_RNA) where: Base-Base interactions energy: -357.665 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.001 local terms energy: -154.751334 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.163 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -499.558871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.558871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.558871 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.008 local terms energy: -144.521591 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -141.328372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.328372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.328372 (E_RNA) where: Base-Base interactions energy: -44.357 where: short stacking energy: -33.822 Base-Backbone interact. energy: 0.100 local terms energy: -97.275405 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -151.327812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.327812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.327812 (E_RNA) where: Base-Base interactions energy: -69.053 where: short stacking energy: -47.398 Base-Backbone interact. energy: -0.656 local terms energy: -81.618931 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -131.395313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.395313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.395313 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -38.845 Base-Backbone interact. energy: -0.998 local terms energy: -88.460410 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: 3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -113.878342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.878342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.878342 (E_RNA) where: Base-Base interactions energy: -43.712 where: short stacking energy: -39.090 Base-Backbone interact. energy: -0.610 local terms energy: -69.690547 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: 5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -539.206712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206712 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.486 local terms energy: -170.392897 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -527.438021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438021 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.203 local terms energy: -150.613373 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.536 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -534.218464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.218464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218464 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.003 local terms energy: -156.378394 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -524.365881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365881 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.003 local terms energy: -147.666118 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -514.629217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.629217 (E_RNA) where: Base-Base interactions energy: -364.828 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.587 local terms energy: -149.956423 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -505.039332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.039332 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.003 local terms energy: -146.006453 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -23.947 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -144.785252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785252 (E_RNA) where: Base-Base interactions energy: -56.774 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.274 local terms energy: -89.303537 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -138.774591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.774591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774591 (E_RNA) where: Base-Base interactions energy: -57.831 where: short stacking energy: -35.681 Base-Backbone interact. energy: 2.348 local terms energy: -83.402319 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: 2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -129.730306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.730306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.730306 (E_RNA) where: Base-Base interactions energy: -43.387 where: short stacking energy: -27.924 Base-Backbone interact. energy: -0.809 local terms energy: -85.533650 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: 2.910 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -123.511862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.511862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.511862 (E_RNA) where: Base-Base interactions energy: -39.280 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.712 local terms energy: -83.519392 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.343 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: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -543.616054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.616054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.616054 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.008 local terms energy: -161.857447 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -542.245223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.245223 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -157.426 Base-Backbone interact. energy: 1.869 local terms energy: -161.536187 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -52.540 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -523.307807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.307807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307807 (E_RNA) where: Base-Base interactions energy: -376.250 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.023 local terms energy: -148.781831 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -527.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.831195 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.003 local terms energy: -154.488916 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.421 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: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -507.722759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722759 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.029 local terms energy: -149.240653 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -495.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.792897 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.001 local terms energy: -138.208954 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -43.501 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -144.244883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.244883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.244883 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.378 local terms energy: -93.555162 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -141.413377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.413377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.413377 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -47.013 Base-Backbone interact. energy: 6.816 local terms energy: -96.581147 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -161.848740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.848740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.848740 (E_RNA) where: Base-Base interactions energy: -64.258 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.296 local terms energy: -97.294188 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -121.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388065 (E_RNA) where: Base-Base interactions energy: -41.998 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.124 local terms energy: -80.839897 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -535.585169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585169 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.005 local terms energy: -165.195477 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.108 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -533.293515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293515 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.052 local terms energy: -159.090265 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.156 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -540.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965947 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.681024 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.879 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -522.604872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.604872 (E_RNA) where: Base-Base interactions energy: -368.479 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.017 local terms energy: -154.108837 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -520.129104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129104 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.595 local terms energy: -155.969380 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -17.695 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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -492.939690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.939690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939690 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.050 local terms energy: -144.412553 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -156.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.177403 (E_RNA) where: Base-Base interactions energy: -60.534 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.649 local terms energy: -94.993602 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -137.105279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.105279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.105279 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -30.758 Base-Backbone interact. energy: -0.818 local terms energy: -83.049163 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: 9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -144.574150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.574150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.574150 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -39.816 Base-Backbone interact. energy: 1.061 local terms energy: -95.183133 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -122.476266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.476266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.476266 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -39.807 Base-Backbone interact. energy: -0.971 local terms energy: -78.557772 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: 0.934 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -550.790031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790031 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.003 local terms energy: -159.302357 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -541.372784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372784 (E_RNA) where: Base-Base interactions energy: -376.113 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.179 local terms energy: -165.081036 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -27.111 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -530.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929867 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.002 local terms energy: -149.800985 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.087 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -530.460085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.460085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460085 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.001 local terms energy: -155.908661 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.246 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -513.666941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666941 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.166 local terms energy: -152.694601 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -503.743268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743268 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.049 local terms energy: -153.535674 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -43.892 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -157.027618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.027618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.027618 (E_RNA) where: Base-Base interactions energy: -51.261 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.708 local terms energy: -105.059357 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -151.158332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.158332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.158332 (E_RNA) where: Base-Base interactions energy: -60.671 where: short stacking energy: -39.782 Base-Backbone interact. energy: -0.619 local terms energy: -89.868369 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -148.040966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.040966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.040966 (E_RNA) where: Base-Base interactions energy: -80.378 where: short stacking energy: -41.405 Base-Backbone interact. energy: -0.697 local terms energy: -66.965958 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -10.287 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -120.264351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.264351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.264351 (E_RNA) where: Base-Base interactions energy: -26.873 where: short stacking energy: -26.333 Base-Backbone interact. energy: -0.440 local terms energy: -92.950855 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: 10.523 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -541.912894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912894 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.094 local terms energy: -156.981785 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -46.470 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -540.061858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.061858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061858 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.001 local terms energy: -157.420342 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -532.066545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066545 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.261 local terms energy: -156.970759 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.960 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -520.177797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.177797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177797 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.015 local terms energy: -151.883371 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.053 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -503.114409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.114409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.114409 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -131.901 Base-Backbone interact. energy: 0.390 local terms energy: -145.944764 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -41.180 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: 266 Temperature: 1.150000 Total energy: -505.775304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.775304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775304 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -145.201 Base-Backbone interact. energy: 0.941 local terms energy: -149.980809 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -152.925015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.925015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.925015 (E_RNA) where: Base-Base interactions energy: -68.658 where: short stacking energy: -34.606 Base-Backbone interact. energy: -2.227 local terms energy: -82.040326 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: 9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -140.460715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.460715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.460715 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -36.464 Base-Backbone interact. energy: -0.732 local terms energy: -90.926240 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -132.435224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.435224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.435224 (E_RNA) where: Base-Base interactions energy: -48.976 where: short stacking energy: -33.382 Base-Backbone interact. energy: 0.438 local terms energy: -83.897889 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -124.592612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.592612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.592612 (E_RNA) where: Base-Base interactions energy: -35.628 where: short stacking energy: -33.258 Base-Backbone interact. energy: 1.512 local terms energy: -90.476406 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -5.743 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -543.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755881 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.291 local terms energy: -160.886472 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -48.451 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -546.292049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292049 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.001 local terms energy: -161.361364 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -527.973934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.973934 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.008 local terms energy: -153.133306 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.340 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -519.249209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.249209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.249209 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.013 local terms energy: -149.873114 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.189 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -506.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.773677 (E_RNA) where: Base-Base interactions energy: -360.351 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.059 local terms energy: -146.363939 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.893 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -495.522938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522938 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.136 local terms energy: -137.259663 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.883 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -210.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.319473 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -69.632 Base-Backbone interact. energy: 3.689 local terms energy: -105.087128 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -142.796427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.796427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.796427 (E_RNA) where: Base-Base interactions energy: -52.152 where: short stacking energy: -36.100 Base-Backbone interact. energy: -0.379 local terms energy: -90.265236 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -121.022202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.022202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.022202 (E_RNA) where: Base-Base interactions energy: -27.133 where: short stacking energy: -22.697 Base-Backbone interact. energy: -0.223 local terms energy: -93.666495 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -121.456657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.456657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.456657 (E_RNA) where: Base-Base interactions energy: -39.718 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.529 local terms energy: -81.209049 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -545.454393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454393 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.069 local terms energy: -158.021664 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.493 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -537.709528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709528 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.651953 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -520.594134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.594134 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.001 local terms energy: -138.509687 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -22.565 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -532.176386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176386 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.290 local terms energy: -161.244163 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.081 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -521.166065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.166065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166065 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.723 local terms energy: -149.303031 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -504.412521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412521 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.066 local terms energy: -155.671717 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -214.934486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.934486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934486 (E_RNA) where: Base-Base interactions energy: -114.159 where: short stacking energy: -57.643 Base-Backbone interact. energy: 1.099 local terms energy: -101.875120 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -10.931 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -152.095063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.095063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.095063 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -40.106 Base-Backbone interact. energy: -0.355 local terms energy: -99.299387 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -2.132 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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -132.189449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.189449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.189449 (E_RNA) where: Base-Base interactions energy: -30.568 where: short stacking energy: -25.860 Base-Backbone interact. energy: 0.171 local terms energy: -101.792956 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -0.493 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -154.362312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.362312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.362312 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -47.347 Base-Backbone interact. energy: -0.666 local terms energy: -84.459476 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -540.526743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.526743 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.122 local terms energy: -156.706543 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -538.656152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.656152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656152 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.116275 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -520.493849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493849 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.583 local terms energy: -144.592757 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.576 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -526.987563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.987563 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.005 local terms energy: -158.459951 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.293 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -504.118127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.118127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.118127 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.131 local terms energy: -145.524150 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.058 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -499.040615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040615 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.130 local terms energy: -147.785588 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.180 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: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -216.885820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.885820 (E_RNA) where: Base-Base interactions energy: -121.564 where: short stacking energy: -56.981 Base-Backbone interact. energy: 1.263 local terms energy: -96.584852 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -171.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.131908 (E_RNA) where: Base-Base interactions energy: -96.126 where: short stacking energy: -45.039 Base-Backbone interact. energy: 2.994 local terms energy: -77.999217 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -163.617016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.617016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.617016 (E_RNA) where: Base-Base interactions energy: -65.503 where: short stacking energy: -36.110 Base-Backbone interact. energy: 0.047 local terms energy: -98.161001 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -124.921450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.921450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.921450 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -33.844 Base-Backbone interact. energy: 0.748 local terms energy: -87.239348 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 1.919 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -544.364481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.364481 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.003 local terms energy: -160.134449 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -531.568043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568043 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.004 local terms energy: -153.384192 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.392 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -526.710301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710301 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.005 local terms energy: -149.964249 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.518 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -514.573916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573916 (E_RNA) where: Base-Base interactions energy: -363.202 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.469 local terms energy: -150.903218 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -513.954147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.954147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.954147 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.024 local terms energy: -142.929761 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -45.642 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -490.652340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652340 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.138 local terms energy: -140.137612 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -14.432 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: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -164.318300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.318300 (E_RNA) where: Base-Base interactions energy: -73.544 where: short stacking energy: -49.752 Base-Backbone interact. energy: -0.671 local terms energy: -91.037026 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -201.901265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.901265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.901265 (E_RNA) where: Base-Base interactions energy: -100.988 where: short stacking energy: -52.296 Base-Backbone interact. energy: 0.994 local terms energy: -101.907901 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -9.495 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -137.524841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.524841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.524841 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -37.320 Base-Backbone interact. energy: -1.812 local terms energy: -79.811601 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -112.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.559396 (E_RNA) where: Base-Base interactions energy: -19.590 where: short stacking energy: -16.445 Base-Backbone interact. energy: 0.764 local terms energy: -93.829615 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: 6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -550.767243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767243 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.156 local terms energy: -168.261246 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.797 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -533.652867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.652867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652867 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.049 local terms energy: -149.954056 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.122 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -537.558905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558905 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.005 local terms energy: -163.544631 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -512.193571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193571 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.006 local terms energy: -149.544957 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -43.704 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -501.474617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.474617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474617 (E_RNA) where: Base-Base interactions energy: -353.465 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.002 local terms energy: -148.006854 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -503.333717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.333717 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.002 local terms energy: -149.560416 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -191.136796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.136796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.136796 (E_RNA) where: Base-Base interactions energy: -97.198 where: short stacking energy: -55.739 Base-Backbone interact. energy: 0.671 local terms energy: -94.609826 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -196.360037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.360037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.360037 (E_RNA) where: Base-Base interactions energy: -105.579 where: short stacking energy: -50.113 Base-Backbone interact. energy: -2.119 local terms energy: -88.662095 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -3.416 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -135.254988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.254988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.254988 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -45.920 Base-Backbone interact. energy: 0.065 local terms energy: -86.690542 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -118.587761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.587761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.587761 (E_RNA) where: Base-Base interactions energy: -45.096 where: short stacking energy: -27.877 Base-Backbone interact. energy: -0.692 local terms energy: -72.842556 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: 8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -548.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793988 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.014 local terms energy: -164.934108 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -543.378103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378103 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.003 local terms energy: -158.645097 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -533.455895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.455895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.455895 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -153.366 Base-Backbone interact. energy: 1.018 local terms energy: -160.744016 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.796 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -533.192195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.192195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192195 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.001 local terms energy: -162.702775 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.711 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -508.002503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.002503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002503 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.125 local terms energy: -152.431273 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.792 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -501.242496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242496 (E_RNA) where: Base-Base interactions energy: -360.697 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.091 local terms energy: -140.454496 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -156.648732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.648732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.648732 (E_RNA) where: Base-Base interactions energy: -55.872 where: short stacking energy: -38.926 Base-Backbone interact. energy: 0.121 local terms energy: -100.897607 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -186.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063303 (E_RNA) where: Base-Base interactions energy: -96.637 where: short stacking energy: -50.214 Base-Backbone interact. energy: -0.243 local terms energy: -90.645039 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -163.869356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.869356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.869356 (E_RNA) where: Base-Base interactions energy: -71.218 where: short stacking energy: -45.719 Base-Backbone interact. energy: 0.218 local terms energy: -95.378484 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -124.659400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.659400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.659400 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -33.246 Base-Backbone interact. energy: -0.092 local terms energy: -91.158332 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -548.230324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230324 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.007 local terms energy: -167.330196 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.938 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -541.322456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.322456 (E_RNA) where: Base-Base interactions energy: -381.624 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.003 local terms energy: -159.695819 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -530.623664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623664 (E_RNA) where: Base-Base interactions energy: -373.700 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.923489 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.152 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -518.809876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809876 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.486 local terms energy: -149.887110 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -518.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436737 (E_RNA) where: Base-Base interactions energy: -368.724 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.002 local terms energy: -149.710964 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.007 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -492.420048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420048 (E_RNA) where: Base-Base interactions energy: -356.853 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.003 local terms energy: -136.689187 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.310 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: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -154.619868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.619868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.619868 (E_RNA) where: Base-Base interactions energy: -59.616 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.150 local terms energy: -94.853967 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -135.822196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.822196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.822196 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.377 local terms energy: -91.717474 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -122.260642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.260642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.260642 (E_RNA) where: Base-Base interactions energy: -26.736 where: short stacking energy: -14.355 Base-Backbone interact. energy: -0.431 local terms energy: -95.093213 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: 6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -113.480099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.480099 (E_RNA) where: Base-Base interactions energy: -27.626 where: short stacking energy: -26.579 Base-Backbone interact. energy: -1.763 local terms energy: -84.091201 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: 3.725 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -553.657355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657355 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.002 local terms energy: -166.421501 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -52.520 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -551.117041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117041 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.001 local terms energy: -162.272321 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -29.116 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: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -524.186469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186469 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.135 local terms energy: -146.567810 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -44.931 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -515.366338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.366338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366338 (E_RNA) where: Base-Base interactions energy: -372.476 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.008 local terms energy: -142.882376 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -507.162633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.162633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.162633 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.036 local terms energy: -138.232097 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.935 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: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -512.710198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710198 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.126 local terms energy: -152.710172 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -152.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.487700 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.381 local terms energy: -103.460481 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -138.903329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.903329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.903329 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -40.318 Base-Backbone interact. energy: -1.974 local terms energy: -83.621054 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.812 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -152.214480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.214480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.214480 (E_RNA) where: Base-Base interactions energy: -64.621 where: short stacking energy: -42.871 Base-Backbone interact. energy: -1.337 local terms energy: -87.386572 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -151.574609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.574609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.574609 (E_RNA) where: Base-Base interactions energy: -67.729 where: short stacking energy: -40.798 Base-Backbone interact. energy: 5.748 local terms energy: -89.593269 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -551.663230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663230 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.002 local terms energy: -159.366761 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.206 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -540.366841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366841 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.003 local terms energy: -163.359305 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.601 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -527.946058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.946058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.946058 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.017 local terms energy: -157.491354 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.405 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -519.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343145 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.003 local terms energy: -149.955715 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -513.563293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563293 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -147.518 Base-Backbone interact. energy: 0.274 local terms energy: -146.528036 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -19.362 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -502.318936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.318936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.318936 (E_RNA) where: Base-Base interactions energy: -356.906 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.003 local terms energy: -147.488868 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.146 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -143.308062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.308062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.308062 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -32.541 Base-Backbone interact. energy: 0.685 local terms energy: -92.739127 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -6.067 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -130.169301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.169301 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -40.254 Base-Backbone interact. energy: -0.416 local terms energy: -81.408840 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -119.748939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.748939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.748939 (E_RNA) where: Base-Base interactions energy: -47.143 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.625 local terms energy: -72.315890 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: 4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -114.779387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.779387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.779387 (E_RNA) where: Base-Base interactions energy: -28.596 where: short stacking energy: -24.133 Base-Backbone interact. energy: 0.564 local terms energy: -86.747392 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: 2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -541.867926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867926 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.001 local terms energy: -166.855388 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.296 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -543.925770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.925770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925770 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -156.581667 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -521.962867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.962867 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.002 local terms energy: -145.832612 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -21.315 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -513.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515331 (E_RNA) where: Base-Base interactions energy: -366.478 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.483 local terms energy: -147.146478 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -522.028746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.028746 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.191 local terms energy: -156.500816 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -506.382939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.382939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.382939 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.064 local terms energy: -143.615224 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -44.554 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -141.547013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.547013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.547013 (E_RNA) where: Base-Base interactions energy: -58.060 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.407 local terms energy: -83.080124 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -8.657 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -153.790872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.790872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.790872 (E_RNA) where: Base-Base interactions energy: -62.793 where: short stacking energy: -42.758 Base-Backbone interact. energy: 1.520 local terms energy: -93.554913 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -136.499731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.499731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.499731 (E_RNA) where: Base-Base interactions energy: -53.971 where: short stacking energy: -34.746 Base-Backbone interact. energy: -1.543 local terms energy: -80.985800 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 3.651 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -126.984489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.984489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.984489 (E_RNA) where: Base-Base interactions energy: -42.332 where: short stacking energy: -34.005 Base-Backbone interact. energy: 2.620 local terms energy: -87.272336 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: 4.997 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -550.184241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184241 (E_RNA) where: Base-Base interactions energy: -382.478 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.001 local terms energy: -167.705652 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.895 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -539.929980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929980 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.021 local terms energy: -161.386499 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -25.014 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -526.704309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.704309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704309 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.077 local terms energy: -145.939403 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.256 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: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -530.266704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266704 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.015 local terms energy: -147.044548 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -511.917371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.917371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917371 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.025 local terms energy: -151.902627 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -501.381879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.381879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.381879 (E_RNA) where: Base-Base interactions energy: -360.359 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.228 local terms energy: -140.795401 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.551 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -149.476377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.476377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.476377 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -50.598 Base-Backbone interact. energy: -0.147 local terms energy: -95.504898 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -169.805230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.805230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.805230 (E_RNA) where: Base-Base interactions energy: -67.682 where: short stacking energy: -47.471 Base-Backbone interact. energy: 0.146 local terms energy: -102.268757 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -127.419183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.419183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.419183 (E_RNA) where: Base-Base interactions energy: -52.897 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.607 local terms energy: -73.915637 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: 6.349 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -120.370832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.370832 (E_RNA) where: Base-Base interactions energy: -36.830 where: short stacking energy: -34.698 Base-Backbone interact. energy: 0.383 local terms energy: -83.923348 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -535.839745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.839745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.839745 (E_RNA) where: Base-Base interactions energy: -377.199 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.010 local terms energy: -158.630157 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -24.928 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: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -544.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.519772 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.794544 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -524.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195174 (E_RNA) where: Base-Base interactions energy: -362.189 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.001 local terms energy: -164.978026 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -518.627171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.627171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627171 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.060 local terms energy: -152.482182 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.270 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -516.561060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.561060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.561060 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.009 local terms energy: -154.247662 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -500.775109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.775109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.775109 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.015 local terms energy: -148.053471 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -46.351 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -143.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.491615 (E_RNA) where: Base-Base interactions energy: -53.283 where: short stacking energy: -40.858 Base-Backbone interact. energy: -1.036 local terms energy: -89.172154 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -131.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.511946 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -31.437 Base-Backbone interact. energy: 0.086 local terms energy: -85.972119 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -147.088558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.088558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.088558 (E_RNA) where: Base-Base interactions energy: -55.837 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.348 local terms energy: -91.074463 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -138.722468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.722468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.722468 (E_RNA) where: Base-Base interactions energy: -49.951 where: short stacking energy: -41.783 Base-Backbone interact. energy: -0.230 local terms energy: -88.541086 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -7.790 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -537.012753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012753 (E_RNA) where: Base-Base interactions energy: -379.086 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.002 local terms energy: -157.924863 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -49.281 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -536.523756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523756 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.002 local terms energy: -158.868091 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -524.220639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220639 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.003 local terms energy: -155.085658 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -531.786658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786658 (E_RNA) where: Base-Base interactions energy: -383.063 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.003 local terms energy: -150.089244 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -523.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.269619 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.007 local terms energy: -145.918706 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -19.650 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -506.556816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556816 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.002 local terms energy: -150.863994 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -142.162128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.162128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.162128 (E_RNA) where: Base-Base interactions energy: -51.850 where: short stacking energy: -33.289 Base-Backbone interact. energy: 0.185 local terms energy: -90.497050 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -156.386310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.386310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.386310 (E_RNA) where: Base-Base interactions energy: -65.889 where: short stacking energy: -47.860 Base-Backbone interact. energy: -0.575 local terms energy: -89.922127 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -133.524963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.524963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.524963 (E_RNA) where: Base-Base interactions energy: -61.787 where: short stacking energy: -23.093 Base-Backbone interact. energy: -0.614 local terms energy: -71.124105 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: 12.359 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -121.721077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.721077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.721077 (E_RNA) where: Base-Base interactions energy: -45.841 where: short stacking energy: -27.791 Base-Backbone interact. energy: -1.637 local terms energy: -74.242363 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -533.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788048 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.003 local terms energy: -150.363772 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -528.643959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.643959 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.005 local terms energy: -145.845838 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.930 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -525.457016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457016 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.004 local terms energy: -146.009100 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.323 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -516.346554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.346554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.346554 (E_RNA) where: Base-Base interactions energy: -363.772 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.005 local terms energy: -154.204174 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.836 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: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -510.078823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078823 (E_RNA) where: Base-Base interactions energy: -368.098 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.004 local terms energy: -141.976987 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -498.057468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.057468 (E_RNA) where: Base-Base interactions energy: -357.298 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.049 local terms energy: -140.710761 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -172.474918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.474918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.474918 (E_RNA) where: Base-Base interactions energy: -70.821 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.821 local terms energy: -100.833166 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -5.623 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -154.001705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.001705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.001705 (E_RNA) where: Base-Base interactions energy: -61.992 where: short stacking energy: -39.705 Base-Backbone interact. energy: -1.064 local terms energy: -90.945116 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -133.227805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.227805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.227805 (E_RNA) where: Base-Base interactions energy: -62.283 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.347 local terms energy: -70.598196 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -125.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.728340 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -29.977 Base-Backbone interact. energy: -1.478 local terms energy: -88.067923 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: 4.613 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -537.072773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072773 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.019 local terms energy: -161.866726 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.242 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -524.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661830 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.002 local terms energy: -153.844867 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -522.377947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377947 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.017 local terms energy: -147.754076 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.830 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: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -524.581601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.581601 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.096 local terms energy: -144.570225 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -525.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.891771 (E_RNA) where: Base-Base interactions energy: -377.022 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.020 local terms energy: -148.849452 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -49.630 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: 281 Temperature: 1.150000 Total energy: -506.882361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882361 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.011 local terms energy: -152.994744 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.380 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: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -152.993810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.993810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.993810 (E_RNA) where: Base-Base interactions energy: -67.549 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.284 local terms energy: -85.161002 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -145.374505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.374505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.374505 (E_RNA) where: Base-Base interactions energy: -44.261 where: short stacking energy: -42.709 Base-Backbone interact. energy: 2.270 local terms energy: -103.383557 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -7.701 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -130.291529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.291529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.291529 (E_RNA) where: Base-Base interactions energy: -64.341 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.582 local terms energy: -65.368707 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -16.125 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -120.057760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.057760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.057760 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.614 local terms energy: -71.702066 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -3.177 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -543.267602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267602 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.118658 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -528.322979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322979 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.003 local terms energy: -149.923802 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.286 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -530.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.452182 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.021 local terms energy: -156.425772 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.903 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: 282 Temperature: 1.050000 Total energy: -534.004536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004536 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.117 local terms energy: -157.613053 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.642 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: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -520.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.511738 (E_RNA) where: Base-Base interactions energy: -360.886 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.000 local terms energy: -159.994482 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.382 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -495.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928455 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.436 local terms energy: -141.404985 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -44.578 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -159.791461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.791461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.791461 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -45.577 Base-Backbone interact. energy: -2.017 local terms energy: -92.402996 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -6.079 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: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -136.061095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.061095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.061095 (E_RNA) where: Base-Base interactions energy: -58.796 where: short stacking energy: -35.383 Base-Backbone interact. energy: 4.301 local terms energy: -81.948214 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: 4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -139.050651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.050651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.050651 (E_RNA) where: Base-Base interactions energy: -50.106 where: short stacking energy: -31.354 Base-Backbone interact. energy: -0.437 local terms energy: -88.506790 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -115.381272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.381272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.381272 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -24.440 Base-Backbone interact. energy: 0.818 local terms energy: -83.157617 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -543.372867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.372867 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.001 local terms energy: -170.324899 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.064 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -524.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569112 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.017 local terms energy: -155.913758 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -531.914286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.914286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914286 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -149.496 Base-Backbone interact. energy: 0.794 local terms energy: -156.831081 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -27.855 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -527.095378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.095378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095378 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.271 local terms energy: -155.389323 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.334 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: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -514.027843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027843 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.160 local terms energy: -148.375276 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -44.936 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -486.098021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098021 (E_RNA) where: Base-Base interactions energy: -345.926 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.175 local terms energy: -140.132404 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -182.381882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.381882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.381882 (E_RNA) where: Base-Base interactions energy: -91.883 where: short stacking energy: -53.640 Base-Backbone interact. energy: 1.109 local terms energy: -97.591433 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -138.896463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.896463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.896463 (E_RNA) where: Base-Base interactions energy: -46.667 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.490 local terms energy: -91.739274 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: 0.387 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -130.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.749939 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.410 local terms energy: -84.645475 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: 5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -132.672240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.672240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.672240 (E_RNA) where: Base-Base interactions energy: -38.898 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.146 local terms energy: -93.628603 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -9.587 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -541.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386844 (E_RNA) where: Base-Base interactions energy: -381.309 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.002 local terms energy: -160.341395 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.661 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: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -551.538823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538823 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.004 local terms energy: -158.536144 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -51.632 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -534.937657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937657 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.010 local terms energy: -159.892973 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -508.058005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.058005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058005 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.014 local terms energy: -140.065033 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -524.816185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.816185 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.003 local terms energy: -157.660986 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -498.056562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.056562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.056562 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.711 local terms energy: -141.647193 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -153.979630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.979630 (E_RNA) where: Base-Base interactions energy: -56.563 where: short stacking energy: -49.645 Base-Backbone interact. energy: 1.429 local terms energy: -100.315658 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -133.685847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.685847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.685847 (E_RNA) where: Base-Base interactions energy: -50.816 where: short stacking energy: -31.993 Base-Backbone interact. energy: -2.114 local terms energy: -80.756049 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -1.067 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -123.446718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.446718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.446718 (E_RNA) where: Base-Base interactions energy: -29.253 where: short stacking energy: -28.374 Base-Backbone interact. energy: -1.948 local terms energy: -92.244898 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -124.693443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.693443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.693443 (E_RNA) where: Base-Base interactions energy: -39.100 where: short stacking energy: -32.460 Base-Backbone interact. energy: -0.543 local terms energy: -85.066483 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: 2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -547.984072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.984072 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.003 local terms energy: -167.141317 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -532.958901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958901 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.126 local terms energy: -158.627536 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -45.678 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -539.396196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396196 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.042 local terms energy: -163.591295 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.667 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -523.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157267 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.264 local terms energy: -153.307703 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.242 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -525.671755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671755 (E_RNA) where: Base-Base interactions energy: -371.121 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.239 local terms energy: -154.312058 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.804 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -502.291340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.291340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.291340 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.157 local terms energy: -146.317601 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.833 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -138.813832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.813832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.813832 (E_RNA) where: Base-Base interactions energy: -50.223 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.269 local terms energy: -88.321348 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -146.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.685170 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -30.722 Base-Backbone interact. energy: 1.194 local terms energy: -85.057861 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: 5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -130.977846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.977846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.977846 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -34.535 Base-Backbone interact. energy: 0.791 local terms energy: -75.246020 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -125.743401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.743401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.743401 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -38.095 Base-Backbone interact. energy: 0.208 local terms energy: -80.663211 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -543.858537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.858537 (E_RNA) where: Base-Base interactions energy: -381.407 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.004 local terms energy: -162.618482 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.872 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: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -535.102154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.102154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102154 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.721897 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.952 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -527.573294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573294 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.002 local terms energy: -152.270927 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.367 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -526.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.658798 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.001 local terms energy: -150.003277 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -510.590957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590957 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -143.882 Base-Backbone interact. energy: 1.073 local terms energy: -151.869121 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -514.192157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192157 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.240 local terms energy: -145.936657 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.527 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -163.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.789422 (E_RNA) where: Base-Base interactions energy: -70.797 where: short stacking energy: -35.549 Base-Backbone interact. energy: -0.567 local terms energy: -92.823059 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -152.536508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.536508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.536508 (E_RNA) where: Base-Base interactions energy: -58.969 where: short stacking energy: -41.544 Base-Backbone interact. energy: -0.384 local terms energy: -93.183336 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -126.184763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.184763 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -42.465 Base-Backbone interact. energy: -0.345 local terms energy: -82.191445 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 0.100 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -125.165079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.165079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.165079 (E_RNA) where: Base-Base interactions energy: -36.579 where: short stacking energy: -25.694 Base-Backbone interact. energy: 1.226 local terms energy: -89.812583 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 5.355 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -536.385333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.385333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.385333 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.001 local terms energy: -157.163900 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.272 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: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -524.867684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.867684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867684 (E_RNA) where: Base-Base interactions energy: -364.089 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.002 local terms energy: -160.776697 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.456 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -545.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165219 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.023 local terms energy: -164.637957 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -26.837 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: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -522.538287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.538287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.538287 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.004 local terms energy: -152.119572 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -515.547116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.547116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547116 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.003 local terms energy: -146.598702 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.845 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -513.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.128238 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.019 local terms energy: -148.394524 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -51.672 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: 287 Temperature: 1.200000 Total energy: -158.239737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.239737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.239737 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.173 local terms energy: -97.445435 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -126.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.196998 (E_RNA) where: Base-Base interactions energy: -35.340 where: short stacking energy: -27.719 Base-Backbone interact. energy: -0.433 local terms energy: -91.858676 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -124.357891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.357891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.357891 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -34.416 Base-Backbone interact. energy: -0.688 local terms energy: -77.665785 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: 7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -114.562587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.562587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.562587 (E_RNA) where: Base-Base interactions energy: -34.462 where: short stacking energy: -22.232 Base-Backbone interact. energy: -0.547 local terms energy: -79.553463 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: 9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -533.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.094402 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.016 local terms energy: -159.525164 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.530 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: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -549.600144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600144 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.004 local terms energy: -160.763555 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.908 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -530.486281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.486281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.486281 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.005 local terms energy: -149.821049 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.794 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: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -522.748669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.748669 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.123 local terms energy: -150.174660 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.000 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: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -508.391040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.391040 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.001 local terms energy: -141.122330 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -45.090 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -509.134637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.134637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.134637 (E_RNA) where: Base-Base interactions energy: -359.568 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.241 local terms energy: -149.325763 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.085 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -162.325944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.325944 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.454 local terms energy: -88.722819 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -129.682845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.682845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.682845 (E_RNA) where: Base-Base interactions energy: -38.512 where: short stacking energy: -37.705 Base-Backbone interact. energy: -0.883 local terms energy: -90.534790 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -133.277420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.277420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.277420 (E_RNA) where: Base-Base interactions energy: -46.995 where: short stacking energy: -23.725 Base-Backbone interact. energy: 1.431 local terms energy: -87.713509 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: 3.996 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -125.656780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.656780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.656780 (E_RNA) where: Base-Base interactions energy: -50.125 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.654 local terms energy: -75.720540 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -542.080780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080780 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.041 local terms energy: -159.000401 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -543.461498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.461498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461498 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.003 local terms energy: -159.482598 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -521.848719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.848719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848719 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.022 local terms energy: -146.785164 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -25.298 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -525.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.811425 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.042 local terms energy: -158.157745 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -511.118043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.118043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118043 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.019 local terms energy: -145.429449 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -48.208 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -503.726588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726588 (E_RNA) where: Base-Base interactions energy: -357.682 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.013 local terms energy: -146.031122 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -149.711566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.711566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.711566 (E_RNA) where: Base-Base interactions energy: -51.764 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.540 local terms energy: -97.407736 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -136.308998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.308998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.308998 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -33.046 Base-Backbone interact. energy: -2.032 local terms energy: -94.497619 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: 0.971 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -128.735303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.735303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.735303 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -35.723 Base-Backbone interact. energy: 0.143 local terms energy: -89.631278 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -103.112530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.112530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112530 (E_RNA) where: Base-Base interactions energy: -33.463 where: short stacking energy: -28.674 Base-Backbone interact. energy: -1.032 local terms energy: -68.617829 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: 8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -542.271368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271368 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -153.769 Base-Backbone interact. energy: 0.414 local terms energy: -165.626269 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -540.425992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.425992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425992 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.009 local terms energy: -164.815929 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -46.716 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -521.883526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.883526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.883526 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.023 local terms energy: -149.206217 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -521.382383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.382383 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.001 local terms energy: -144.905503 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -25.057 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -511.565849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.565849 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.126 local terms energy: -143.586112 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.849 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -498.407541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.407541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407541 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.159 local terms energy: -152.382996 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -45.706 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -146.469244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.469244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.469244 (E_RNA) where: Base-Base interactions energy: -53.579 where: short stacking energy: -51.896 Base-Backbone interact. energy: 0.277 local terms energy: -93.166894 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -161.363235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.363235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.363235 (E_RNA) where: Base-Base interactions energy: -67.653 where: short stacking energy: -42.792 Base-Backbone interact. energy: -0.537 local terms energy: -93.173321 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -126.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.289938 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.229 local terms energy: -83.491787 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -115.807768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.807768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.807768 (E_RNA) where: Base-Base interactions energy: -22.376 where: short stacking energy: -22.031 Base-Backbone interact. energy: -0.663 local terms energy: -92.768260 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -540.628030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628030 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.013 local terms energy: -158.623503 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.843 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -542.193950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193950 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.002 local terms energy: -157.889876 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -26.689 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -540.272371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.272371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272371 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.003 local terms energy: -162.645227 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.805 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -533.143306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.143306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.143306 (E_RNA) where: Base-Base interactions energy: -375.532 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.018 local terms energy: -157.592708 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.174 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -508.172214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.172214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172214 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.005 local terms energy: -147.909133 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -499.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.132552 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -139.876 Base-Backbone interact. energy: 1.834 local terms energy: -148.928149 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.043 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -149.667703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.667703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.667703 (E_RNA) where: Base-Base interactions energy: -55.534 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.492 local terms energy: -93.641806 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -19.629 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -147.234893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.234893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.234893 (E_RNA) where: Base-Base interactions energy: -56.538 where: short stacking energy: -43.461 Base-Backbone interact. energy: -1.015 local terms energy: -91.544426 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -122.346267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.346267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.346267 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -42.336 Base-Backbone interact. energy: 0.129 local terms energy: -79.208025 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -124.702191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.702191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.702191 (E_RNA) where: Base-Base interactions energy: -36.361 where: short stacking energy: -36.361 Base-Backbone interact. energy: -0.259 local terms energy: -88.082027 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -552.506062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.506062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506062 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.291 local terms energy: -165.367676 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -533.605898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605898 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.004 local terms energy: -159.661120 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -543.248773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.248773 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.002 local terms energy: -163.520504 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -514.755600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.755600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.755600 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.002 local terms energy: -152.995174 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.700 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -514.434707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.434707 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.002 local terms energy: -148.455106 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -503.178727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.178727 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.530 local terms energy: -150.797740 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -16.296 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -157.483616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.483616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.483616 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -43.607 Base-Backbone interact. energy: -1.029 local terms energy: -97.100313 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -136.208618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.208618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.208618 (E_RNA) where: Base-Base interactions energy: -52.885 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.717 local terms energy: -82.606907 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -141.955514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.955514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.955514 (E_RNA) where: Base-Base interactions energy: -44.484 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.636 local terms energy: -96.835815 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: 4.135 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -129.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.133105 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.425 local terms energy: -84.086034 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -547.366039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.366039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366039 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.174 local terms energy: -159.339256 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.401 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -540.986035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986035 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.001 local terms energy: -163.271330 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -525.513544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513544 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.037 local terms energy: -151.434581 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -520.504637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504637 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.020 local terms energy: -152.621379 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.085 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -508.934636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934636 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.006 local terms energy: -136.433225 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -512.094529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.094529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.094529 (E_RNA) where: Base-Base interactions energy: -366.502 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.333 local terms energy: -145.258968 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -45.099 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -164.734596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.734596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.734596 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -36.767 Base-Backbone interact. energy: -1.118 local terms energy: -96.913775 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -147.977377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.977377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.977377 (E_RNA) where: Base-Base interactions energy: -60.552 where: short stacking energy: -34.994 Base-Backbone interact. energy: 1.038 local terms energy: -88.463480 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: 2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -134.225182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.225182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.225182 (E_RNA) where: Base-Base interactions energy: -42.293 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.426 local terms energy: -92.012169 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -120.437434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.437434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.437434 (E_RNA) where: Base-Base interactions energy: -36.959 where: short stacking energy: -25.524 Base-Backbone interact. energy: -0.855 local terms energy: -82.622897 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -1.613 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -545.972611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972611 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.002 local terms energy: -168.504050 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.456 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -534.805488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.805488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.805488 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.159 local terms energy: -157.239073 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -532.402237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.402237 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.002 local terms energy: -151.584120 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -529.961317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.961317 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.002 local terms energy: -158.401274 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -514.202123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.202123 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.010 local terms energy: -137.529521 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.021 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -513.789389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.789389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789389 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.007 local terms energy: -156.807569 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -160.355546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.355546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.355546 (E_RNA) where: Base-Base interactions energy: -64.461 where: short stacking energy: -47.612 Base-Backbone interact. energy: -1.567 local terms energy: -94.328225 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -0.566 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: 294 Temperature: 1.250000 Total energy: -138.384029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.384029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.384029 (E_RNA) where: Base-Base interactions energy: -54.888 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.595 local terms energy: -82.900529 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: 5.381 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -122.220244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.220244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.220244 (E_RNA) where: Base-Base interactions energy: -45.565 where: short stacking energy: -21.772 Base-Backbone interact. energy: -0.298 local terms energy: -77.690933 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: 8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -118.414167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.414167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.414167 (E_RNA) where: Base-Base interactions energy: -44.754 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.199 local terms energy: -73.466701 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -549.489395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489395 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.001 local terms energy: -166.609684 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.070 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: 295 Temperature: 0.950000 Total energy: -543.319492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.319492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319492 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.014 local terms energy: -157.436279 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -18.913 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -530.436659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.436659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.436659 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.005 local terms energy: -155.781373 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -523.371044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371044 (E_RNA) where: Base-Base interactions energy: -369.087 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.009 local terms energy: -154.275153 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -46.736 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -516.319593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.319593 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -139.153 Base-Backbone interact. energy: 0.253 local terms energy: -153.720942 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -508.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657039 (E_RNA) where: Base-Base interactions energy: -360.367 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.016 local terms energy: -148.273694 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -155.223510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.223510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.223510 (E_RNA) where: Base-Base interactions energy: -83.065 where: short stacking energy: -43.635 Base-Backbone interact. energy: 1.214 local terms energy: -73.691886 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -128.800497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.800497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.800497 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -41.127 Base-Backbone interact. energy: -0.281 local terms energy: -82.593712 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: 4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -143.256325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.256325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.256325 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.613 local terms energy: -99.018478 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -16.815 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -138.568121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.568121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.568121 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.595 local terms energy: -75.644648 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -539.559900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.559900 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.001 local terms energy: -156.055255 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -534.726797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.726797 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.062 local terms energy: -156.183972 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -528.309589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309589 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.005 local terms energy: -143.758897 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.725 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -518.078016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078016 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.608 local terms energy: -149.220185 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.551 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -523.390367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.390367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390367 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.003 local terms energy: -153.676330 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -506.159048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.159048 (E_RNA) where: Base-Base interactions energy: -357.709 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.009 local terms energy: -148.440776 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.373 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -158.883477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.883477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.883477 (E_RNA) where: Base-Base interactions energy: -75.785 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.606 local terms energy: -82.492940 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -161.368285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.368285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.368285 (E_RNA) where: Base-Base interactions energy: -64.507 where: short stacking energy: -58.066 Base-Backbone interact. energy: 0.304 local terms energy: -97.165312 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -138.618088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.618088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.618088 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.907 local terms energy: -79.993873 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -126.564948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.564948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.564948 (E_RNA) where: Base-Base interactions energy: -40.436 where: short stacking energy: -40.160 Base-Backbone interact. energy: 0.148 local terms energy: -86.275984 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -545.035629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035629 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.618 local terms energy: -164.575566 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -539.463126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463126 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.008 local terms energy: -156.087124 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -526.034029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.034029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.034029 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.000 local terms energy: -157.057512 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.142 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -527.621124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621124 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.001 local terms energy: -143.396862 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -512.602257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.602257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602257 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.008 local terms energy: -147.699999 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -506.829314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.829314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829314 (E_RNA) where: Base-Base interactions energy: -361.396 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.035 local terms energy: -145.398341 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.626 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -184.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471796 (E_RNA) where: Base-Base interactions energy: -78.449 where: short stacking energy: -58.935 Base-Backbone interact. energy: -1.375 local terms energy: -104.647063 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -149.553956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.553956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.553956 (E_RNA) where: Base-Base interactions energy: -54.461 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.084 local terms energy: -95.009003 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.815 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -149.184392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.184392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.184392 (E_RNA) where: Base-Base interactions energy: -61.575 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.370 local terms energy: -87.239139 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -133.308544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.308544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.308544 (E_RNA) where: Base-Base interactions energy: -47.739 where: short stacking energy: -31.725 Base-Backbone interact. energy: -0.498 local terms energy: -85.071545 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: 0.943 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -547.784656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784656 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.003 local terms energy: -166.233755 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -539.235947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235947 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.078366 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -513.731370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.731370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.731370 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.002 local terms energy: -146.165808 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -527.830228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830228 (E_RNA) where: Base-Base interactions energy: -376.165 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.022 local terms energy: -151.642796 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.087 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -516.587909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587909 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.170 local terms energy: -146.789487 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -44.009 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -501.847884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.847884 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.293 local terms energy: -146.023580 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -147.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.762214 (E_RNA) where: Base-Base interactions energy: -65.797 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.626 local terms energy: -81.339443 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -0.878 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -153.226688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.226688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.226688 (E_RNA) where: Base-Base interactions energy: -65.386 where: short stacking energy: -41.414 Base-Backbone interact. energy: 1.424 local terms energy: -89.265161 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -126.320544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.320544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.320544 (E_RNA) where: Base-Base interactions energy: -38.679 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.412 local terms energy: -87.229904 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: 2.445 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -115.034241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.034241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.034241 (E_RNA) where: Base-Base interactions energy: -37.953 where: short stacking energy: -24.280 Base-Backbone interact. energy: 0.049 local terms energy: -77.243023 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: 9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -550.124491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.124491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124491 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.136392 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -539.752476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752476 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.009 local terms energy: -163.300011 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -523.526960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526960 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.020 local terms energy: -144.022149 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -512.499147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.499147 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.312 local terms energy: -150.378932 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -44.050 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: 299 Temperature: 1.100000 Total energy: -519.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.972942 (E_RNA) where: Base-Base interactions energy: -369.235 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.004 local terms energy: -151.207113 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.288 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: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -493.628200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628200 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.010 local terms energy: -149.596297 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -167.875510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.875510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.875510 (E_RNA) where: Base-Base interactions energy: -65.856 where: short stacking energy: -51.046 Base-Backbone interact. energy: -1.415 local terms energy: -100.605190 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -141.405570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.405570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.405570 (E_RNA) where: Base-Base interactions energy: -49.102 where: short stacking energy: -35.088 Base-Backbone interact. energy: -0.444 local terms energy: -91.859069 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -129.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.954560 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -17.859 Base-Backbone interact. energy: -1.620 local terms energy: -71.888388 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: 12.429 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -126.566889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.566889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.566889 (E_RNA) where: Base-Base interactions energy: -33.603 where: short stacking energy: -27.059 Base-Backbone interact. energy: 0.442 local terms energy: -93.405383 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -545.213582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.213582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213582 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.013 local terms energy: -150.811242 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -48.652 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -546.285783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285783 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.001 local terms energy: -159.894755 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -533.118689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118689 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.010 local terms energy: -154.094079 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -517.928885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.928885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928885 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.002 local terms energy: -155.061131 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -507.044570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.044570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044570 (E_RNA) where: Base-Base interactions energy: -353.650 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.002 local terms energy: -153.393291 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.518 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -477.975308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.975308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.975308 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.006 local terms energy: -125.278363 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.641 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -156.145914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.145914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.145914 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -50.365 Base-Backbone interact. energy: -0.563 local terms energy: -100.835750 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -4.863 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -152.963153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.963153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.963153 (E_RNA) where: Base-Base interactions energy: -72.764 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.497 local terms energy: -80.230934 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -13.533 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: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -132.520299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.520299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.520299 (E_RNA) where: Base-Base interactions energy: -34.362 where: short stacking energy: -31.885 Base-Backbone interact. energy: -0.227 local terms energy: -97.931586 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -117.380285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.380285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.380285 (E_RNA) where: Base-Base interactions energy: -36.316 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.791 local terms energy: -80.272926 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -545.520111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520111 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.339 local terms energy: -162.016322 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -548.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067156 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.007 local terms energy: -158.681068 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -19.972 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -527.343290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.343290 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.572711 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.283 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -519.036076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.036076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.036076 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.023 local terms energy: -143.920656 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -503.880923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.880923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880923 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.001 local terms energy: -148.189806 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.689 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: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -483.954067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.954067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.954067 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.128 local terms energy: -143.986878 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -41.699 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -144.647196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.647196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647196 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -37.663 Base-Backbone interact. energy: 1.537 local terms energy: -90.401475 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -4.520 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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -135.653793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.653793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.653793 (E_RNA) where: Base-Base interactions energy: -55.207 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.488 local terms energy: -79.958844 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: 2.187 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -145.503211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.503211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503211 (E_RNA) where: Base-Base interactions energy: -59.928 where: short stacking energy: -32.670 Base-Backbone interact. energy: 1.063 local terms energy: -86.638102 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 0.187 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -110.479336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.479336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.479336 (E_RNA) where: Base-Base interactions energy: -29.468 where: short stacking energy: -28.051 Base-Backbone interact. energy: 1.265 local terms energy: -83.035318 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -557.340138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.340138 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.001 local terms energy: -167.185945 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -546.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895517 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.009 local terms energy: -158.861292 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -531.440032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.440032 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.004 local terms energy: -156.764030 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.112 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -509.817845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.817845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.817845 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.001 local terms energy: -137.967883 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.330 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -493.016484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016484 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.650 local terms energy: -137.391355 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.376 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -502.685583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.685583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685583 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.010 local terms energy: -145.304863 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -142.275161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.275161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.275161 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.350 local terms energy: -87.202799 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -151.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.562725 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -53.065 Base-Backbone interact. energy: -1.263 local terms energy: -87.648817 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -130.552905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.552905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.552905 (E_RNA) where: Base-Base interactions energy: -37.195 where: short stacking energy: -36.847 Base-Backbone interact. energy: 1.834 local terms energy: -95.191182 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -21.743 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -124.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.163077 (E_RNA) where: Base-Base interactions energy: -38.873 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.380 local terms energy: -84.909968 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -557.142487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142487 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.000 local terms energy: -166.469103 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.807 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -532.617196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.617196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.617196 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.157 local terms energy: -162.201520 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -27.148 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: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -530.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.053282 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.005 local terms energy: -157.574943 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.281 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: 303 Temperature: 1.050000 Total energy: -530.545146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545146 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.001 local terms energy: -157.667233 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.060 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -514.474366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.474366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.474366 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.042 local terms energy: -142.210607 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -495.729976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.729976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.729976 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.341 local terms energy: -141.146611 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -150.379028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.379028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.379028 (E_RNA) where: Base-Base interactions energy: -61.462 where: short stacking energy: -47.109 Base-Backbone interact. energy: -0.403 local terms energy: -88.514495 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -140.292407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.292407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.292407 (E_RNA) where: Base-Base interactions energy: -50.318 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.327 local terms energy: -89.646486 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -0.287 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -163.852368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.852368 (E_RNA) where: Base-Base interactions energy: -85.881 where: short stacking energy: -45.640 Base-Backbone interact. energy: 1.546 local terms energy: -80.036268 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -139.753641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.753641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.753641 (E_RNA) where: Base-Base interactions energy: -62.927 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.559 local terms energy: -76.267731 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -544.433780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.433780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.433780 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.018 local terms energy: -158.489941 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.989 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -541.363403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.363403 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.006 local terms energy: -155.374937 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -548.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042314 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.002 local terms energy: -161.545471 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -528.093465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.093465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.093465 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.003 local terms energy: -162.259876 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.369 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: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -507.202539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.202539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.202539 (E_RNA) where: Base-Base interactions energy: -355.859 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.044 local terms energy: -151.298832 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.690 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -504.720612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.720612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720612 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.002 local terms energy: -146.289479 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.943 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -150.513298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.513298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.513298 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -48.225 Base-Backbone interact. energy: 0.199 local terms energy: -102.840148 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -151.864394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.864394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.864394 (E_RNA) where: Base-Base interactions energy: -62.508 where: short stacking energy: -45.752 Base-Backbone interact. energy: 0.009 local terms energy: -89.365296 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -136.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.105409 (E_RNA) where: Base-Base interactions energy: -41.115 where: short stacking energy: -36.433 Base-Backbone interact. energy: -1.165 local terms energy: -93.921768 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -173.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.604429 (E_RNA) where: Base-Base interactions energy: -83.375 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.864 local terms energy: -89.506367 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -551.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893300 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.011 local terms energy: -161.347187 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -543.009531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009531 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.239 local terms energy: -165.003699 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.997 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -537.766168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.766168 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.176 local terms energy: -161.279167 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -513.765777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765777 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.001 local terms energy: -150.458473 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -502.362209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.362209 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.001 local terms energy: -146.329141 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -25.212 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -510.820642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.820642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820642 (E_RNA) where: Base-Base interactions energy: -364.471 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.004 local terms energy: -146.345856 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -152.230011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.230011 (E_RNA) where: Base-Base interactions energy: -63.619 where: short stacking energy: -53.590 Base-Backbone interact. energy: 0.079 local terms energy: -88.689865 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -160.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.761649 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -43.443 Base-Backbone interact. energy: 0.875 local terms energy: -95.415768 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -137.496618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.496618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.496618 (E_RNA) where: Base-Base interactions energy: -54.189 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.609 local terms energy: -82.698670 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -129.150436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.150436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.150436 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -20.257 Base-Backbone interact. energy: -0.469 local terms energy: -91.121540 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -538.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373705 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.002 local terms energy: -154.472245 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -538.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332318 (E_RNA) where: Base-Base interactions energy: -375.442 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.017 local terms energy: -162.873095 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -535.067928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.067928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067928 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.103 local terms energy: -161.151995 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.914 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -533.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567364 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.002 local terms energy: -152.074616 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.554 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -513.371756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371756 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.056 local terms energy: -150.797797 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.678 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -481.945742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.945742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.945742 (E_RNA) where: Base-Base interactions energy: -335.227 where: short stacking energy: -123.960 Base-Backbone interact. energy: 1.962 local terms energy: -148.680142 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.500 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: 306 Temperature: 1.200000 Total energy: -204.508298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.508298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.508298 (E_RNA) where: Base-Base interactions energy: -104.222 where: short stacking energy: -47.501 Base-Backbone interact. energy: -0.647 local terms energy: -99.779020 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -159.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.974979 (E_RNA) where: Base-Base interactions energy: -79.318 where: short stacking energy: -53.246 Base-Backbone interact. energy: 0.520 local terms energy: -81.177055 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -131.285178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.285178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.285178 (E_RNA) where: Base-Base interactions energy: -50.867 where: short stacking energy: -37.627 Base-Backbone interact. energy: 0.408 local terms energy: -80.826761 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: 0.047 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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -132.418790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.418790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.418790 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.349 local terms energy: -85.104014 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -546.930846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930846 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.072394 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -534.925959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.925959 (E_RNA) where: Base-Base interactions energy: -379.704 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.220250 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -46.418 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -535.602929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.602929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.602929 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.058 local terms energy: -161.465091 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -526.715524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.715524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715524 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.861084 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -517.070923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.070923 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.009 local terms energy: -144.179771 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -465.431018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.431018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431018 (E_RNA) where: Base-Base interactions energy: -330.317 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.079 local terms energy: -135.034295 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -41.712 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -178.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.879757 (E_RNA) where: Base-Base interactions energy: -83.731 where: short stacking energy: -47.826 Base-Backbone interact. energy: 1.361 local terms energy: -96.509768 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -173.600838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.600838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.600838 (E_RNA) where: Base-Base interactions energy: -75.236 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.426 local terms energy: -97.938003 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -130.833371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.833371 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -20.884 Base-Backbone interact. energy: 1.304 local terms energy: -98.928291 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -6.701 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -125.751479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.751479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.751479 (E_RNA) where: Base-Base interactions energy: -44.821 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.720 local terms energy: -81.016176 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: 5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -544.021486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021486 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.052 local terms energy: -165.432277 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.143 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -530.146229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146229 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.079 local terms energy: -150.756949 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.965 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -535.436962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436962 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.240 local terms energy: -159.679084 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -511.639140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.639140 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.058 local terms energy: -138.747714 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -520.407107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.407107 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.002 local terms energy: -150.549512 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.975 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -454.944460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.944460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.944460 (E_RNA) where: Base-Base interactions energy: -310.934 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.781 local terms energy: -143.228817 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -232.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.594088 (E_RNA) where: Base-Base interactions energy: -138.177 where: short stacking energy: -76.996 Base-Backbone interact. energy: 1.102 local terms energy: -95.518670 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -158.316816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.316816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.316816 (E_RNA) where: Base-Base interactions energy: -72.897 where: short stacking energy: -34.110 Base-Backbone interact. energy: 0.189 local terms energy: -86.786373 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -123.536209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.536209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.536209 (E_RNA) where: Base-Base interactions energy: -50.148 where: short stacking energy: -43.992 Base-Backbone interact. energy: -0.466 local terms energy: -72.922234 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: 0.880 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -127.510628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.510628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.510628 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -39.578 Base-Backbone interact. energy: -1.049 local terms energy: -85.790318 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -545.699208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.699208 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.022 local terms energy: -165.970973 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -52.448 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -538.332099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332099 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.280 local terms energy: -160.064699 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.462 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: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -519.925909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.925909 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.259 local terms energy: -154.107853 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -521.427669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427669 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.001 local terms energy: -156.773121 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -504.456887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.456887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.456887 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.008 local terms energy: -142.184960 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.015 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -460.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890286 (E_RNA) where: Base-Base interactions energy: -316.246 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.110 local terms energy: -144.534699 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -35.261 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -217.617764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.617764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.617764 (E_RNA) where: Base-Base interactions energy: -117.379 where: short stacking energy: -59.282 Base-Backbone interact. energy: -1.021 local terms energy: -99.217215 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -2.715 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -150.156002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.156002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.156002 (E_RNA) where: Base-Base interactions energy: -60.563 where: short stacking energy: -32.059 Base-Backbone interact. energy: 0.111 local terms energy: -89.704113 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -143.627166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.627166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.627166 (E_RNA) where: Base-Base interactions energy: -52.970 where: short stacking energy: -53.370 Base-Backbone interact. energy: -0.296 local terms energy: -90.769471 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -117.848278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.848278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.848278 (E_RNA) where: Base-Base interactions energy: -38.592 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.943 local terms energy: -78.313833 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -553.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716802 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.003 local terms energy: -164.854879 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.632 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -537.323018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.323018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323018 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.000 local terms energy: -160.736650 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.061 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -523.094831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.094831 (E_RNA) where: Base-Base interactions energy: -368.105 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.001 local terms energy: -155.121639 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -525.389842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389842 (E_RNA) where: Base-Base interactions energy: -359.032 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.000 local terms energy: -166.357628 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.955 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -513.160605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.160605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.160605 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.073 local terms energy: -148.314546 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.312 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -442.508023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.508023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.508023 (E_RNA) where: Base-Base interactions energy: -299.104 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.063 local terms energy: -143.340829 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.740 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: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -219.463496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.463496 (E_RNA) where: Base-Base interactions energy: -128.453 where: short stacking energy: -50.692 Base-Backbone interact. energy: 0.137 local terms energy: -91.147786 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -147.094284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.094284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.094284 (E_RNA) where: Base-Base interactions energy: -56.954 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.982 local terms energy: -89.158267 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -6.901 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -151.928607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.928607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.928607 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -47.021 Base-Backbone interact. energy: -0.779 local terms energy: -95.029553 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -113.067518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.067518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.067518 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -34.773 Base-Backbone interact. energy: -0.559 local terms energy: -76.571208 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: 2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -555.621334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621334 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.076 local terms energy: -169.231022 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -533.007110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.007110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007110 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.000 local terms energy: -158.028026 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.002 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -534.844451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844451 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.002 local terms energy: -152.478604 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -51.058 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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -524.763254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.763254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763254 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.001 local terms energy: -151.254114 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.810 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -520.908113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908113 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.008 local terms energy: -156.418353 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.330 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -449.771735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.771735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.771735 (E_RNA) where: Base-Base interactions energy: -322.607 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.020 local terms energy: -127.144453 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -236.790940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.790940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.790940 (E_RNA) where: Base-Base interactions energy: -152.986 where: short stacking energy: -73.074 Base-Backbone interact. energy: 0.896 local terms energy: -84.700882 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -155.567036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.567036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567036 (E_RNA) where: Base-Base interactions energy: -69.152 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.651 local terms energy: -85.764566 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: 4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -131.145791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.145791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.145791 (E_RNA) where: Base-Base interactions energy: -54.426 where: short stacking energy: -39.635 Base-Backbone interact. energy: -0.661 local terms energy: -77.759274 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -136.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.759457 (E_RNA) where: Base-Base interactions energy: -40.349 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.341 local terms energy: -96.069991 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -545.063262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.063262 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.000 local terms energy: -159.628694 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -531.881043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881043 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.001 local terms energy: -153.658690 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -530.090234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.090234 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.001 local terms energy: -150.846565 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.150 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -529.391645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.391645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.391645 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.005 local terms energy: -151.461388 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -516.059112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059112 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -144.455 Base-Backbone interact. energy: 0.092 local terms energy: -156.440846 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -477.477002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.477002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477002 (E_RNA) where: Base-Base interactions energy: -359.353 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.213 local terms energy: -117.911725 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -38.676 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: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -155.265385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.265385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.265385 (E_RNA) where: Base-Base interactions energy: -69.008 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.357 local terms energy: -85.900540 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.830 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -226.145449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.145449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.145449 (E_RNA) where: Base-Base interactions energy: -121.839 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.748 local terms energy: -103.558710 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -130.058795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.058795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.058795 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.758 local terms energy: -79.990982 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: 4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -117.628095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.628095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.628095 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -28.301 Base-Backbone interact. energy: -1.129 local terms energy: -79.702827 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -550.639317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.639317 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -166.540550 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -541.287465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.287465 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.110 local terms energy: -171.579572 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.859 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -527.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.026375 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.002 local terms energy: -154.875438 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -507.734068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.734068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734068 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.025 local terms energy: -149.822852 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -508.885159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.885159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885159 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.001 local terms energy: -151.496314 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.906 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -505.230383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.230383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.230383 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.005 local terms energy: -144.538197 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -200.777808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.777808 (E_RNA) where: Base-Base interactions energy: -109.770 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.346 local terms energy: -92.311741 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -21.903 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: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -265.771948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.771948 (E_RNA) where: Base-Base interactions energy: -168.398 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.294 local terms energy: -97.138430 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -129.325865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.325865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.325865 (E_RNA) where: Base-Base interactions energy: -48.536 where: short stacking energy: -36.126 Base-Backbone interact. energy: -1.634 local terms energy: -79.156621 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: 3.027 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -131.264210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.264210 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -28.353 Base-Backbone interact. energy: -1.030 local terms energy: -93.958919 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: 3.466 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -553.765399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765399 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.498233 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -540.730855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730855 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.002 local terms energy: -158.032976 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -518.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.274822 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.004 local terms energy: -158.094420 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.289 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -529.101243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101243 (E_RNA) where: Base-Base interactions energy: -379.248 where: short stacking energy: -155.288 Base-Backbone interact. energy: 0.808 local terms energy: -150.661230 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -507.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.323275 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.083 local terms energy: -153.476259 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.099 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -500.169726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.169726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.169726 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.090 local terms energy: -147.383835 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.522 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -233.780048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.780048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.780048 (E_RNA) where: Base-Base interactions energy: -135.317 where: short stacking energy: -80.475 Base-Backbone interact. energy: -0.320 local terms energy: -98.142709 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -15.608 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -160.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862186 (E_RNA) where: Base-Base interactions energy: -66.960 where: short stacking energy: -21.264 Base-Backbone interact. energy: -0.604 local terms energy: -93.298622 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: 6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -157.715380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.715380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.715380 (E_RNA) where: Base-Base interactions energy: -71.103 where: short stacking energy: -46.793 Base-Backbone interact. energy: -0.368 local terms energy: -86.243553 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -137.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.648802 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.750 local terms energy: -78.213625 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -552.760324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760324 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.003 local terms energy: -162.159581 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -520.277299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.277299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277299 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.002 local terms energy: -148.254458 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.446 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -530.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599534 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.046 local terms energy: -158.129725 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.434 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: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -526.035249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035249 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.005 local terms energy: -159.834904 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -513.886475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886475 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.101 local terms energy: -139.680804 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -44.858 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -500.159983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159983 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.109 local terms energy: -136.988461 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -218.689368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.689368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.689368 (E_RNA) where: Base-Base interactions energy: -125.037 where: short stacking energy: -50.628 Base-Backbone interact. energy: 0.035 local terms energy: -93.687533 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: 2.861 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -138.681436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.681436 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.299 local terms energy: -88.197545 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -141.673562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.673562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.673562 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.528 local terms energy: -90.657886 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -129.366155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.366155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.366155 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -31.379 Base-Backbone interact. energy: 0.380 local terms energy: -81.938818 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -528.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565666 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.026 local terms energy: -152.634156 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -44.762 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -546.619046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619046 (E_RNA) where: Base-Base interactions energy: -391.474 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.290 local terms energy: -154.991832 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -530.564141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564141 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.001 local terms energy: -153.244754 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -522.227648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227648 (E_RNA) where: Base-Base interactions energy: -367.488 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.077 local terms energy: -154.963978 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -507.149693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.149693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.149693 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.476 local terms energy: -144.419606 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.888 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -508.052016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052016 (E_RNA) where: Base-Base interactions energy: -361.203 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.013 local terms energy: -146.835788 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.484 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -149.850433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.850433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.850433 (E_RNA) where: Base-Base interactions energy: -58.116 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.085 local terms energy: -91.649424 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -175.211962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.211962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.211962 (E_RNA) where: Base-Base interactions energy: -92.550 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.547 local terms energy: -82.115257 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: 0.796 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -132.140334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.140334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.140334 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.975 local terms energy: -91.639052 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -3.577 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -119.170360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.170360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.170360 (E_RNA) where: Base-Base interactions energy: -45.362 where: short stacking energy: -40.827 Base-Backbone interact. energy: 0.841 local terms energy: -74.649296 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -529.710527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.710527 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.001 local terms energy: -145.772663 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.081 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -539.765571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765571 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.296979 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.871 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -525.956356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.956356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956356 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.001 local terms energy: -148.941860 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.288 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -517.303071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.303071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.303071 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.044 local terms energy: -147.124221 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -506.142647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.142647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.142647 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.009 local terms energy: -146.309632 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -522.215413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.215413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.215413 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.003 local terms energy: -143.554198 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.980 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -140.275274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.275274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.275274 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -41.523 Base-Backbone interact. energy: 0.690 local terms energy: -89.212194 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -143.038411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.038411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.038411 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -44.270 Base-Backbone interact. energy: 0.100 local terms energy: -93.878386 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -125.726794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.726794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.726794 (E_RNA) where: Base-Base interactions energy: -32.357 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.485 local terms energy: -93.350194 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.676 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: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -116.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.751519 (E_RNA) where: Base-Base interactions energy: -32.839 where: short stacking energy: -27.697 Base-Backbone interact. energy: -1.445 local terms energy: -82.467157 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -1.466 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -546.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409025 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.001 local terms energy: -157.714355 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.939 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -537.629076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629076 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.002 local terms energy: -147.862938 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -525.017282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.017282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.017282 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.157 local terms energy: -146.432996 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -525.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.830988 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.000 local terms energy: -156.718792 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.456 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -509.255435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.255435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255435 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.033 local terms energy: -141.673314 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -508.634970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634970 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.001 local terms energy: -146.102190 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -158.025829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.025829 (E_RNA) where: Base-Base interactions energy: -60.910 where: short stacking energy: -54.247 Base-Backbone interact. energy: -0.097 local terms energy: -97.018675 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -127.539196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.539196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.539196 (E_RNA) where: Base-Base interactions energy: -43.004 where: short stacking energy: -31.924 Base-Backbone interact. energy: -1.147 local terms energy: -83.690493 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: 4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -147.238556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.238556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.238556 (E_RNA) where: Base-Base interactions energy: -56.282 where: short stacking energy: -40.631 Base-Backbone interact. energy: -1.680 local terms energy: -89.276473 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -114.639648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.639648 (E_RNA) where: Base-Base interactions energy: -44.962 where: short stacking energy: -41.640 Base-Backbone interact. energy: -1.057 local terms energy: -68.621360 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -548.130462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130462 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.000 local terms energy: -163.309402 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -538.913279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913279 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.000 local terms energy: -156.144291 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.267 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -545.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.962070 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.291 local terms energy: -161.549322 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -529.515071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.515071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.515071 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.038 local terms energy: -154.448461 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -518.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385207 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.173528 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -503.953732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953732 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.010 local terms energy: -143.448854 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.510 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -145.958578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.958578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.958578 (E_RNA) where: Base-Base interactions energy: -45.239 where: short stacking energy: -44.443 Base-Backbone interact. energy: 0.241 local terms energy: -100.961243 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -149.168697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.168697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.168697 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -47.459 Base-Backbone interact. energy: 1.429 local terms energy: -80.554011 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -131.673750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.673750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.673750 (E_RNA) where: Base-Base interactions energy: -50.467 where: short stacking energy: -45.449 Base-Backbone interact. energy: -0.357 local terms energy: -80.849915 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -8.355 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -131.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.417470 (E_RNA) where: Base-Base interactions energy: -54.393 where: short stacking energy: -37.161 Base-Backbone interact. energy: -1.944 local terms energy: -75.080533 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -551.759058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759058 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.001 local terms energy: -167.480465 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.312 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -535.416827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416827 (E_RNA) where: Base-Base interactions energy: -373.406 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.010 local terms energy: -162.061027 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.200 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: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -531.222601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222601 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.025 local terms energy: -155.308212 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -47.541 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -530.627589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.627589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627589 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.001 local terms energy: -160.334029 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -50.101 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -489.942020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942020 (E_RNA) where: Base-Base interactions energy: -350.529 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.001 local terms energy: -139.411954 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -500.513952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513952 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.001 local terms energy: -147.470198 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -44.229 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -141.997317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.997317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.997317 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -27.800 Base-Backbone interact. energy: -1.543 local terms energy: -101.459111 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: 4.093 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -142.374752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.374752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.374752 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -39.121 Base-Backbone interact. energy: 2.762 local terms energy: -100.157832 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: 3.944 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -129.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.467821 (E_RNA) where: Base-Base interactions energy: -48.911 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.010 local terms energy: -80.547447 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: 8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -121.346814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.346814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.346814 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.596 local terms energy: -74.446020 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: 6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -544.625768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.625768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625768 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.017 local terms energy: -159.282598 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -531.311760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.311760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.311760 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.004 local terms energy: -163.182595 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -534.378048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378048 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.020 local terms energy: -161.809392 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -50.326 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -526.797661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797661 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -146.119 Base-Backbone interact. energy: 2.086 local terms energy: -158.153054 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.951 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: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -517.877216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.877216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.877216 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.132 local terms energy: -144.685087 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -23.459 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -488.533816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.533816 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -129.701 Base-Backbone interact. energy: -1.230 local terms energy: -148.365227 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -153.107206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.107206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.107206 (E_RNA) where: Base-Base interactions energy: -60.573 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.325 local terms energy: -92.208958 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -3.177 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: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -209.844093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.844093 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -61.323 Base-Backbone interact. energy: -1.133 local terms energy: -101.266503 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -130.080877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.080877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.080877 (E_RNA) where: Base-Base interactions energy: -53.486 where: short stacking energy: -31.562 Base-Backbone interact. energy: 0.629 local terms energy: -77.224412 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -10.463 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -132.802632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.802632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.802632 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -42.731 Base-Backbone interact. energy: 0.002 local terms energy: -86.996484 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: 2.106 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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -543.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472180 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.026 local terms energy: -160.797009 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -51.990 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: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -538.178264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178264 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.006 local terms energy: -157.624083 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -527.222951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222951 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.159 local terms energy: -147.832969 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -524.575474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.575474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.575474 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.005 local terms energy: -157.632764 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -523.399318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399318 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.044 local terms energy: -141.864335 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -493.662166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.662166 (E_RNA) where: Base-Base interactions energy: -359.080 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.039 local terms energy: -134.542534 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.862 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -212.288132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.288132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.288132 (E_RNA) where: Base-Base interactions energy: -114.056 where: short stacking energy: -64.383 Base-Backbone interact. energy: 4.462 local terms energy: -102.694357 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -12.908 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -125.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.794312 (E_RNA) where: Base-Base interactions energy: -45.247 where: short stacking energy: -37.024 Base-Backbone interact. energy: -0.651 local terms energy: -79.895947 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: 8.081 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: 322 Temperature: 1.300000 Total energy: -125.973728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.973728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.973728 (E_RNA) where: Base-Base interactions energy: -45.259 where: short stacking energy: -27.384 Base-Backbone interact. energy: 2.623 local terms energy: -83.337451 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: 4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -132.617628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.617628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.617628 (E_RNA) where: Base-Base interactions energy: -52.046 where: short stacking energy: -23.695 Base-Backbone interact. energy: 0.859 local terms energy: -81.430476 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 0.956 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -557.377135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.377135 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.001 local terms energy: -174.698199 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -534.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993673 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.021 local terms energy: -152.122433 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -527.293318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293318 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.003 local terms energy: -151.938056 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.577 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -525.128801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.128801 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.162 local terms energy: -158.958920 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -520.381850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381850 (E_RNA) where: Base-Base interactions energy: -374.375 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.002 local terms energy: -146.004602 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -495.192835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192835 (E_RNA) where: Base-Base interactions energy: -342.169 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.611 local terms energy: -152.413534 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -44.438 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -216.820761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.820761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.820761 (E_RNA) where: Base-Base interactions energy: -112.322 where: short stacking energy: -60.582 Base-Backbone interact. energy: 0.019 local terms energy: -104.518118 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -129.919115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.919115 (E_RNA) where: Base-Base interactions energy: -30.572 where: short stacking energy: -23.117 Base-Backbone interact. energy: -0.563 local terms energy: -98.783898 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: 2.014 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -125.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.913230 (E_RNA) where: Base-Base interactions energy: -33.333 where: short stacking energy: -28.020 Base-Backbone interact. energy: -1.327 local terms energy: -91.253129 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -130.266679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.266679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.266679 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -33.603 Base-Backbone interact. energy: -2.035 local terms energy: -91.275135 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -558.109430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109430 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.003 local terms energy: -166.391562 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.028 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -538.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607187 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.004 local terms energy: -163.844363 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -526.848370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.848370 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.281 local terms energy: -151.228000 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -523.590508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.590508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590508 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.008 local terms energy: -151.557225 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.883 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -506.665593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665593 (E_RNA) where: Base-Base interactions energy: -370.530 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.038 local terms energy: -136.098226 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -44.793 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -512.507352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507352 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.001 local terms energy: -151.466436 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -148.308447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.308447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.308447 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -46.064 Base-Backbone interact. energy: -0.379 local terms energy: -98.963770 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -128.683238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.683238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.683238 (E_RNA) where: Base-Base interactions energy: -52.248 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.082 local terms energy: -76.353258 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -140.553235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.553235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.553235 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -44.086 Base-Backbone interact. energy: 0.255 local terms energy: -93.081097 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -3.847 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -149.597983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.597983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.597983 (E_RNA) where: Base-Base interactions energy: -67.923 where: short stacking energy: -30.380 Base-Backbone interact. energy: -0.999 local terms energy: -85.029188 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -551.164403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.164403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.164403 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.029 local terms energy: -165.661959 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -540.684189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684189 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.050 local terms energy: -163.885180 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.617 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -522.067826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.067826 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.001 local terms energy: -143.034050 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -25.181 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -508.548143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.548143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548143 (E_RNA) where: Base-Base interactions energy: -352.675 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.135 local terms energy: -155.737890 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -44.090 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -526.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939947 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.001 local terms energy: -152.029996 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -507.826500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.826500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.826500 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.582 local terms energy: -142.289543 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -43.603 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -146.202117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.202117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.202117 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.316 local terms energy: -93.660183 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -133.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.231547 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -39.479 Base-Backbone interact. energy: -0.672 local terms energy: -88.355894 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: 1.357 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -127.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.106138 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.032 local terms energy: -90.411663 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -139.829464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.829464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.829464 (E_RNA) where: Base-Base interactions energy: -58.681 where: short stacking energy: -40.882 Base-Backbone interact. energy: -1.075 local terms energy: -80.073161 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -1.958 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -542.126224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.126224 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.019 local terms energy: -150.292719 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -23.682 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: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -544.903368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903368 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.173 local terms energy: -166.133049 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -53.324 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -535.743470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743470 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.003 local terms energy: -155.697781 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.111 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: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -526.174207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.174207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174207 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.011 local terms energy: -150.294269 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -500.035596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.035596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035596 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.007 local terms energy: -138.286744 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -508.268544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268544 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.222 local terms energy: -147.844638 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.299 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -173.450912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.450912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.450912 (E_RNA) where: Base-Base interactions energy: -76.107 where: short stacking energy: -50.423 Base-Backbone interact. energy: 0.610 local terms energy: -98.228897 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -129.251614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.251614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.251614 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.819 local terms energy: -72.299985 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: 1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -169.715350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.715350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.715350 (E_RNA) where: Base-Base interactions energy: -81.597 where: short stacking energy: -42.033 Base-Backbone interact. energy: -0.222 local terms energy: -87.905900 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -131.066508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.066508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.066508 (E_RNA) where: Base-Base interactions energy: -51.241 where: short stacking energy: -36.300 Base-Backbone interact. energy: 0.904 local terms energy: -80.729529 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.815 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -543.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955614 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.006 local terms energy: -159.039828 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.121 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -541.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555330 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.001 local terms energy: -154.557244 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -530.065038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.065038 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.449 local terms energy: -152.445792 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -521.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.048477 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.002 local terms energy: -145.747189 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.661 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -517.492365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.492365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.492365 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.007 local terms energy: -151.068142 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.743 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -502.441277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441277 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.002 local terms energy: -142.388533 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -177.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.176260 (E_RNA) where: Base-Base interactions energy: -84.291 where: short stacking energy: -46.654 Base-Backbone interact. energy: -0.375 local terms energy: -92.509444 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -5.135 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -150.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.742560 (E_RNA) where: Base-Base interactions energy: -72.530 where: short stacking energy: -50.047 Base-Backbone interact. energy: 4.359 local terms energy: -82.571199 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -8.800 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -131.179283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.179283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.179283 (E_RNA) where: Base-Base interactions energy: -44.566 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.331 local terms energy: -86.282538 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -1.766 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -129.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.959176 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.467 local terms energy: -74.903844 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -541.502467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502467 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.022 local terms energy: -162.535086 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.505 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: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -541.379493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379493 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.005 local terms energy: -165.991785 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.877 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -535.218084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.218084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218084 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.005 local terms energy: -161.430640 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -527.034369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034369 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.252 local terms energy: -159.450428 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -505.971326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.971326 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.055 local terms energy: -154.608186 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.089 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -511.577861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577861 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.003 local terms energy: -149.602884 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -249.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.701433 (E_RNA) where: Base-Base interactions energy: -146.399 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.455 local terms energy: -102.847387 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -10.863 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -139.829373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.829373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.829373 (E_RNA) where: Base-Base interactions energy: -57.704 where: short stacking energy: -39.035 Base-Backbone interact. energy: -0.282 local terms energy: -81.844013 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: 5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -139.159459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.159459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159459 (E_RNA) where: Base-Base interactions energy: -50.834 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.044 local terms energy: -88.281012 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -120.857732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.857732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.857732 (E_RNA) where: Base-Base interactions energy: -30.895 where: short stacking energy: -24.633 Base-Backbone interact. energy: -1.177 local terms energy: -88.785782 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 2.050 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -545.011338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011338 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.330 local terms energy: -161.929158 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -544.652175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652175 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.004 local terms energy: -161.406586 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -534.259677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.259677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.259677 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.004 local terms energy: -159.823132 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -45.908 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -528.972504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.972504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972504 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.000 local terms energy: -151.568254 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.447 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -513.434460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.434460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434460 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.014 local terms energy: -146.519632 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.302 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -505.101847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.101847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101847 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.001 local terms energy: -140.637392 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.782 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -257.781734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.781734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.781734 (E_RNA) where: Base-Base interactions energy: -167.088 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.136 local terms energy: -90.558180 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -134.843327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843327 (E_RNA) where: Base-Base interactions energy: -46.983 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.329 local terms energy: -87.530620 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -135.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.214289 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -34.478 Base-Backbone interact. energy: -1.253 local terms energy: -83.961675 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -1.837 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -168.210445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.210445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.210445 (E_RNA) where: Base-Base interactions energy: -84.934 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.971 local terms energy: -82.305784 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -4.496 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -543.401711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401711 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.218 local terms energy: -156.113211 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.668 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -537.194390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.194390 (E_RNA) where: Base-Base interactions energy: -374.884 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.198 local terms energy: -162.112606 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.784 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -531.378848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.378848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.378848 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.004 local terms energy: -160.754766 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -46.595 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -521.307346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.307346 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.593 local terms energy: -155.633504 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.450 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -520.707136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.707136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707136 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.002 local terms energy: -150.857940 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -503.487151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.487151 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.002 local terms energy: -145.474911 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -45.553 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -262.208660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.208660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.208660 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.484 local terms energy: -108.619083 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -16.160 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: 330 Temperature: 1.250000 Total energy: -145.370504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.370504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.370504 (E_RNA) where: Base-Base interactions energy: -52.942 where: short stacking energy: -38.201 Base-Backbone interact. energy: 0.247 local terms energy: -92.675312 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -154.789322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.789322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.789322 (E_RNA) where: Base-Base interactions energy: -59.003 where: short stacking energy: -36.625 Base-Backbone interact. energy: 0.148 local terms energy: -95.934017 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -7.727 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -123.312611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.312611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.312611 (E_RNA) where: Base-Base interactions energy: -52.902 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.760 local terms energy: -69.650748 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: 6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -542.157031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157031 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.537 local terms energy: -164.289170 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.867 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: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -545.325579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.325579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.325579 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.011 local terms energy: -167.057868 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -525.115539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.115539 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.156 local terms energy: -157.559429 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.873 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -520.017397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.017397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017397 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.168 local terms energy: -148.586257 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -530.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.252317 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.048 local terms energy: -152.213681 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -24.212 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -516.099791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.099791 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.003 local terms energy: -150.581487 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.899 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -280.684200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.684200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.684200 (E_RNA) where: Base-Base interactions energy: -162.420 where: short stacking energy: -70.218 Base-Backbone interact. energy: 1.213 local terms energy: -119.476336 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -154.106762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.106762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.106762 (E_RNA) where: Base-Base interactions energy: -48.775 where: short stacking energy: -46.855 Base-Backbone interact. energy: -0.485 local terms energy: -104.846961 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -8.265 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -122.451512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.451512 (E_RNA) where: Base-Base interactions energy: -30.394 where: short stacking energy: -28.622 Base-Backbone interact. energy: -0.041 local terms energy: -92.371792 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -120.572113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.572113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.572113 (E_RNA) where: Base-Base interactions energy: -40.552 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.982 local terms energy: -79.037867 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -550.179936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179936 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.001 local terms energy: -169.844369 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -545.721357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721357 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.009 local terms energy: -170.425306 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -521.656375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.656375 (E_RNA) where: Base-Base interactions energy: -373.235 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.060 local terms energy: -148.361243 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -48.436 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -533.643894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643894 (E_RNA) where: Base-Base interactions energy: -366.243 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.001 local terms energy: -167.400271 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.329 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -526.026979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.026979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.026979 (E_RNA) where: Base-Base interactions energy: -376.015 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.087 local terms energy: -149.924812 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.770 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -507.127159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127159 (E_RNA) where: Base-Base interactions energy: -350.246 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.001 local terms energy: -156.879680 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -266.446614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.446614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.446614 (E_RNA) where: Base-Base interactions energy: -157.163 where: short stacking energy: -65.752 Base-Backbone interact. energy: 3.292 local terms energy: -112.575463 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -133.691127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.691127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.691127 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -36.018 Base-Backbone interact. energy: -1.207 local terms energy: -81.978568 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: 7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -142.356392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.356392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.356392 (E_RNA) where: Base-Base interactions energy: -54.180 where: short stacking energy: -33.998 Base-Backbone interact. energy: -1.108 local terms energy: -87.067839 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: 3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -117.818922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.818922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.818922 (E_RNA) where: Base-Base interactions energy: -27.561 where: short stacking energy: -26.083 Base-Backbone interact. energy: -0.386 local terms energy: -89.872079 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -538.905170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.905170 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.819678 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.869 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -529.802066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802066 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.779278 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -541.662864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.662864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662864 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.009 local terms energy: -164.552919 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -534.613350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613350 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.004 local terms energy: -155.575858 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -519.484578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484578 (E_RNA) where: Base-Base interactions energy: -369.603 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.295 local terms energy: -149.586361 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -51.120 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -508.200570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200570 (E_RNA) where: Base-Base interactions energy: -355.730 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.067 local terms energy: -152.402878 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.112 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -281.657687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.657687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.657687 (E_RNA) where: Base-Base interactions energy: -162.534 where: short stacking energy: -80.338 Base-Backbone interact. energy: 0.929 local terms energy: -120.051989 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -20.538 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -145.557946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.557946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.557946 (E_RNA) where: Base-Base interactions energy: -47.021 where: short stacking energy: -31.089 Base-Backbone interact. energy: -0.800 local terms energy: -97.737063 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -134.857178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.857178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.857178 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -24.549 Base-Backbone interact. energy: -0.120 local terms energy: -86.091295 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -120.782289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.782289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.782289 (E_RNA) where: Base-Base interactions energy: -32.561 where: short stacking energy: -28.188 Base-Backbone interact. energy: 0.349 local terms energy: -88.570842 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: 3.335 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -542.735831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735831 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.001 local terms energy: -157.067868 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.606 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -535.573022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573022 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.162593 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.679 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -526.032400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032400 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.003 local terms energy: -161.011356 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -508.871818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.871818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.871818 (E_RNA) where: Base-Base interactions energy: -354.137 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.018 local terms energy: -154.716870 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -27.846 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -514.006590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.006590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006590 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.003 local terms energy: -156.893262 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -509.300482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.300482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.300482 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.059 local terms energy: -152.035041 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -15.811 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -216.011225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.011225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.011225 (E_RNA) where: Base-Base interactions energy: -109.982 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.048 local terms energy: -106.706072 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -168.635291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.635291 (E_RNA) where: Base-Base interactions energy: -94.081 where: short stacking energy: -47.835 Base-Backbone interact. energy: 1.961 local terms energy: -76.515484 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -141.364521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.364521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.364521 (E_RNA) where: Base-Base interactions energy: -53.265 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.724 local terms energy: -89.475310 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -13.827 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: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -132.064206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.064206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.064206 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -32.480 Base-Backbone interact. energy: -1.345 local terms energy: -82.528040 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -543.589797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.589797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589797 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.278151 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -540.495902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495902 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.008 local terms energy: -164.431634 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -527.233903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.233903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233903 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.044 local terms energy: -155.649188 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.340 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -510.674950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.674950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.674950 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.009 local terms energy: -146.794380 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -512.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402636 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.002 local terms energy: -154.187133 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.621 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: 335 Temperature: 1.150000 Total energy: -505.088407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.088407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088407 (E_RNA) where: Base-Base interactions energy: -369.252 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.041 local terms energy: -135.794713 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -209.449675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.449675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.449675 (E_RNA) where: Base-Base interactions energy: -116.036 where: short stacking energy: -59.556 Base-Backbone interact. energy: -1.172 local terms energy: -92.241695 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -163.504830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.504830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.504830 (E_RNA) where: Base-Base interactions energy: -68.375 where: short stacking energy: -43.921 Base-Backbone interact. energy: -0.385 local terms energy: -94.744388 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -6.971 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -147.535518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.535518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.535518 (E_RNA) where: Base-Base interactions energy: -80.299 where: short stacking energy: -30.699 Base-Backbone interact. energy: -0.662 local terms energy: -66.575109 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -128.917871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.917871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.917871 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -41.404 Base-Backbone interact. energy: 1.403 local terms energy: -79.887806 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -539.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.796656 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.105 local terms energy: -164.613861 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.062 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -528.347702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.347702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347702 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.077 local terms energy: -153.972260 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.326 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -532.113800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113800 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.004 local terms energy: -161.223275 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.681 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: 336 Temperature: 1.050000 Total energy: -511.530473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.530473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530473 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.086 local terms energy: -142.021622 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -512.245059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.245059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245059 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.387 local terms energy: -152.910721 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -510.434027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.434027 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.243 local terms energy: -149.512677 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -216.412366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.412366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.412366 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -53.296 Base-Backbone interact. energy: 0.447 local terms energy: -100.549983 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -154.288288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.288288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.288288 (E_RNA) where: Base-Base interactions energy: -70.697 where: short stacking energy: -35.585 Base-Backbone interact. energy: -0.444 local terms energy: -83.599319 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -132.914377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.914377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.914377 (E_RNA) where: Base-Base interactions energy: -49.575 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.229 local terms energy: -83.109847 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: 0.998 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -123.600954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.600954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.600954 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -31.984 Base-Backbone interact. energy: 0.041 local terms energy: -88.190639 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: 2.880 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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -544.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527878 (E_RNA) where: Base-Base interactions energy: -381.160 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.006 local terms energy: -164.322691 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -547.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.989533 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -152.336 Base-Backbone interact. energy: 0.831 local terms energy: -165.946089 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.632 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -527.188198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188198 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.002 local terms energy: -149.179931 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.751 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -508.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.178518 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.023 local terms energy: -148.075618 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -43.829 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -508.847892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.847892 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.253 local terms energy: -143.178649 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -497.230151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230151 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.050 local terms energy: -140.581740 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -44.518 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -215.252030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.252030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.252030 (E_RNA) where: Base-Base interactions energy: -99.136 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.880 local terms energy: -115.235556 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -135.115139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.115139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.115139 (E_RNA) where: Base-Base interactions energy: -59.616 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.457 local terms energy: -75.041961 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -7.378 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -138.398350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.398350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.398350 (E_RNA) where: Base-Base interactions energy: -61.751 where: short stacking energy: -38.197 Base-Backbone interact. energy: -1.611 local terms energy: -75.035566 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -135.384948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.384948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.384948 (E_RNA) where: Base-Base interactions energy: -37.824 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.740 local terms energy: -96.821100 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: 3.725 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -540.456287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456287 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.018 local terms energy: -162.151682 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.059 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -542.278269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.278269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.278269 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.001 local terms energy: -165.732405 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.619 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -521.574017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574017 (E_RNA) where: Base-Base interactions energy: -356.235 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.460 local terms energy: -164.878851 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.154 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -518.531228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531228 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.003 local terms energy: -152.735328 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -46.736 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -519.125217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125217 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.014 local terms energy: -154.404476 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -23.327 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -499.864636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.864636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.864636 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.007 local terms energy: -149.193500 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.698 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -149.047142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.047142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.047142 (E_RNA) where: Base-Base interactions energy: -58.762 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.862 local terms energy: -89.423061 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -190.673378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.673378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.673378 (E_RNA) where: Base-Base interactions energy: -93.286 where: short stacking energy: -44.118 Base-Backbone interact. energy: -0.291 local terms energy: -97.096392 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -137.393252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.393252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.393252 (E_RNA) where: Base-Base interactions energy: -53.349 where: short stacking energy: -46.187 Base-Backbone interact. energy: -0.306 local terms energy: -83.737974 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -129.760357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.760357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.760357 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.744 local terms energy: -86.260180 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -545.715074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715074 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.003 local terms energy: -150.093502 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.452 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: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -538.610148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.610148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.610148 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.003 local terms energy: -162.933115 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -507.972813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972813 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.041 local terms energy: -145.596535 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -519.587702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.587702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587702 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.486 local terms energy: -155.621207 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -499.403068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.403068 (E_RNA) where: Base-Base interactions energy: -356.161 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.799 local terms energy: -142.442284 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -42.704 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -504.516848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516848 (E_RNA) where: Base-Base interactions energy: -349.307 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.001 local terms energy: -155.209603 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -144.344876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.344876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.344876 (E_RNA) where: Base-Base interactions energy: -56.186 where: short stacking energy: -41.176 Base-Backbone interact. energy: 4.313 local terms energy: -93.220308 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -182.916901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.916901 (E_RNA) where: Base-Base interactions energy: -96.012 where: short stacking energy: -51.991 Base-Backbone interact. energy: -1.043 local terms energy: -85.861641 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -158.373658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.373658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.373658 (E_RNA) where: Base-Base interactions energy: -72.977 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.516 local terms energy: -84.880494 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -3.888 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -122.282973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.282973 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -32.329 Base-Backbone interact. energy: -0.099 local terms energy: -79.503287 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -536.192060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192060 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -150.376 Base-Backbone interact. energy: 0.516 local terms energy: -162.027976 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -26.119 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -538.922830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922830 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.001 local terms energy: -159.367547 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -516.141889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.141889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.141889 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -148.119 Base-Backbone interact. energy: -0.002 local terms energy: -143.900961 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.296 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -513.106702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.106702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106702 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.046 local terms energy: -151.599860 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -518.082453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.082453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082453 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -151.587 Base-Backbone interact. energy: 0.611 local terms energy: -138.678973 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.351 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -487.880004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880004 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.305 local terms energy: -143.814608 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -218.205080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.205080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.205080 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -58.493 Base-Backbone interact. energy: -2.356 local terms energy: -81.872318 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: 1.237 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -151.779719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.779719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.779719 (E_RNA) where: Base-Base interactions energy: -64.011 where: short stacking energy: -45.495 Base-Backbone interact. energy: -0.621 local terms energy: -87.147903 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -16.261 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -146.513838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.513838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.513838 (E_RNA) where: Base-Base interactions energy: -62.956 where: short stacking energy: -37.117 Base-Backbone interact. energy: -0.096 local terms energy: -83.461556 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -16.847 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -186.702371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.702371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.702371 (E_RNA) where: Base-Base interactions energy: -102.137 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.648 local terms energy: -83.917844 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: 4.772 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: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -544.031029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031029 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.890 local terms energy: -155.521221 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -544.658533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.658533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658533 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.111 local terms energy: -169.939664 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.194 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: 341 Temperature: 1.000000 Total energy: -528.309142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309142 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.001 local terms energy: -163.246346 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -534.708141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.708141 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.001 local terms energy: -163.972844 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.417 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -515.695478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.695478 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.009 local terms energy: -155.517507 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -24.577 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -478.235021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235021 (E_RNA) where: Base-Base interactions energy: -336.999 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.593 local terms energy: -140.643264 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -238.966194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.966194 (E_RNA) where: Base-Base interactions energy: -139.477 where: short stacking energy: -61.087 Base-Backbone interact. energy: -1.105 local terms energy: -98.384320 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -14.514 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: 341 Temperature: 1.250000 Total energy: -156.028486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.028486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.028486 (E_RNA) where: Base-Base interactions energy: -73.459 where: short stacking energy: -38.711 Base-Backbone interact. energy: -1.163 local terms energy: -81.406387 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -3.548 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -121.675042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.675042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.675042 (E_RNA) where: Base-Base interactions energy: -37.237 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.406 local terms energy: -84.032431 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -174.223631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.223631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.223631 (E_RNA) where: Base-Base interactions energy: -97.812 where: short stacking energy: -36.862 Base-Backbone interact. energy: 2.248 local terms energy: -78.659439 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -545.766628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.766628 (E_RNA) where: Base-Base interactions energy: -383.324 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.015 local terms energy: -162.428116 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -538.894448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.894448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894448 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -154.867 Base-Backbone interact. energy: 0.255 local terms energy: -156.927074 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.492 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -530.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322851 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.000 local terms energy: -158.925336 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -521.174942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.174942 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.060 local terms energy: -151.172133 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.516 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -497.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942995 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.001 local terms energy: -150.931139 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -22.841 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -474.056443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.056443 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.007 local terms energy: -131.336177 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -292.213792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.213792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.213792 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.252 local terms energy: -111.309069 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -21.719 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -154.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.585815 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -30.686 Base-Backbone interact. energy: 0.097 local terms energy: -105.226088 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -187.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.803929 (E_RNA) where: Base-Base interactions energy: -84.699 where: short stacking energy: -31.412 Base-Backbone interact. energy: -0.431 local terms energy: -102.674462 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -119.043671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.043671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.043671 (E_RNA) where: Base-Base interactions energy: -37.798 where: short stacking energy: -18.392 Base-Backbone interact. energy: -0.538 local terms energy: -80.706961 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: 9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -540.768012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.768012 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.005 local terms energy: -164.897450 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -546.980776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.980776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980776 (E_RNA) where: Base-Base interactions energy: -384.433 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.006 local terms energy: -162.542173 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.784 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -536.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.587365 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.004 local terms energy: -162.015010 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -527.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018261 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.002 local terms energy: -156.096831 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -506.765210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.765210 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.001 local terms energy: -147.100524 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -456.271548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.271548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271548 (E_RNA) where: Base-Base interactions energy: -331.506 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.046 local terms energy: -124.719409 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -343.779688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.779688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.779688 (E_RNA) where: Base-Base interactions energy: -229.299 where: short stacking energy: -94.356 Base-Backbone interact. energy: -1.061 local terms energy: -113.419894 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -22.033 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -230.701223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.701223 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -52.711 Base-Backbone interact. energy: 0.164 local terms energy: -108.780528 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -135.415178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.415178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.415178 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -34.723 Base-Backbone interact. energy: 0.026 local terms energy: -88.378050 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -122.263689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.263689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.263689 (E_RNA) where: Base-Base interactions energy: -33.059 where: short stacking energy: -23.145 Base-Backbone interact. energy: 0.360 local terms energy: -89.564098 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: 1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -543.924701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924701 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.047 local terms energy: -159.079745 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -533.199207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199207 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.414 local terms energy: -161.008921 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -532.669575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669575 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.010 local terms energy: -157.309840 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.320 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -532.015447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015447 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.015 local terms energy: -151.227957 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.853 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -501.775963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.775963 (E_RNA) where: Base-Base interactions energy: -351.608 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.633 local terms energy: -149.534864 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -45.194 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -433.673580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.673580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.673580 (E_RNA) where: Base-Base interactions energy: -299.402 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.235 local terms energy: -134.036618 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -354.327320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.327320 (E_RNA) where: Base-Base interactions energy: -236.576 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.827 local terms energy: -116.924311 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -290.231065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.231065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.231065 (E_RNA) where: Base-Base interactions energy: -175.884 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.120 local terms energy: -114.227762 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -135.210745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.210745 (E_RNA) where: Base-Base interactions energy: -41.536 where: short stacking energy: -38.210 Base-Backbone interact. energy: -1.543 local terms energy: -92.131619 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 2.787 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -121.503809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.503809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.503809 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -47.841 Base-Backbone interact. energy: -0.017 local terms energy: -60.298468 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: 0.574 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -537.844589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.844589 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.013 local terms energy: -163.503812 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -18.115 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -535.963843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963843 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.182 local terms energy: -159.684649 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.544 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -523.403667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403667 (E_RNA) where: Base-Base interactions energy: -374.799 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.002 local terms energy: -148.601853 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -51.109 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -532.220486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220486 (E_RNA) where: Base-Base interactions energy: -372.845 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.001 local terms energy: -159.375205 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -505.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271062 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.001 local terms energy: -147.692371 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.945 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -436.029216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029216 (E_RNA) where: Base-Base interactions energy: -302.833 where: short stacking energy: -120.524 Base-Backbone interact. energy: 0.385 local terms energy: -133.581738 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -384.412535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.412535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412535 (E_RNA) where: Base-Base interactions energy: -266.250 where: short stacking energy: -103.340 Base-Backbone interact. energy: 0.691 local terms energy: -119.763505 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -279.261619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.261619 (E_RNA) where: Base-Base interactions energy: -168.603 where: short stacking energy: -79.299 Base-Backbone interact. energy: 0.019 local terms energy: -110.677333 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -146.034777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.034777 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -31.863 Base-Backbone interact. energy: 1.911 local terms energy: -99.683805 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -122.173154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.173154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.173154 (E_RNA) where: Base-Base interactions energy: -29.024 where: short stacking energy: -18.712 Base-Backbone interact. energy: -0.331 local terms energy: -92.817495 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -4.459 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -547.173342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173342 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.166 local terms energy: -169.380791 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -541.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098099 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.045 local terms energy: -166.123253 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -521.496675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496675 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.183 local terms energy: -155.551824 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.033 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -518.758330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.758330 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.005 local terms energy: -145.207939 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.124 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -516.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540099 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.002 local terms energy: -150.873828 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -445.796218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.796218 (E_RNA) where: Base-Base interactions energy: -316.750 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.107 local terms energy: -128.939012 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -33.626 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: 346 Temperature: 1.200000 Total energy: -381.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.367289 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.288 local terms energy: -119.271286 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -286.705704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.705704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.705704 (E_RNA) where: Base-Base interactions energy: -175.382 where: short stacking energy: -70.379 Base-Backbone interact. energy: 0.363 local terms energy: -112.041757 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -128.720414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.720414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.720414 (E_RNA) where: Base-Base interactions energy: -47.867 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.270 local terms energy: -80.583839 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -8.679 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -118.128340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.128340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.128340 (E_RNA) where: Base-Base interactions energy: -44.882 where: short stacking energy: -30.320 Base-Backbone interact. energy: -1.430 local terms energy: -71.816844 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -541.628661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.628661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.628661 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.003 local terms energy: -160.976292 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -535.235336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235336 (E_RNA) where: Base-Base interactions energy: -379.113 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.006 local terms energy: -156.438763 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -543.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.049015 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.002 local terms energy: -162.042697 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -531.410294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.410294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.410294 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.000 local terms energy: -166.990754 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -517.291738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.291738 (E_RNA) where: Base-Base interactions energy: -361.221 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.011 local terms energy: -156.639154 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -445.652568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.652568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.652568 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.180 local terms energy: -142.754284 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -389.505336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.505336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.505336 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -102.850 Base-Backbone interact. energy: 1.756 local terms energy: -101.209480 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -313.974648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.974648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.974648 (E_RNA) where: Base-Base interactions energy: -201.675 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.493 local terms energy: -111.806520 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -22.320 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: 347 Temperature: 1.300000 Total energy: -124.020986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.020986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.020986 (E_RNA) where: Base-Base interactions energy: -38.469 where: short stacking energy: -30.188 Base-Backbone interact. energy: -0.573 local terms energy: -84.978614 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -130.808314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.808314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808314 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -32.261 Base-Backbone interact. energy: -1.177 local terms energy: -84.230021 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -17.428 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -553.430142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.430142 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.002 local terms energy: -173.013426 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -535.111632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111632 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.008 local terms energy: -164.424553 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -526.328286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.328286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328286 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.002 local terms energy: -161.994191 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -522.326949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.326949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.326949 (E_RNA) where: Base-Base interactions energy: -366.465 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.002 local terms energy: -155.859941 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -514.775203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.775203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.775203 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.056 local terms energy: -140.978833 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.553 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -443.072623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.072623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.072623 (E_RNA) where: Base-Base interactions energy: -309.247 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.033 local terms energy: -133.792453 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -31.449 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -387.737117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.737117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737117 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -99.115 Base-Backbone interact. energy: -2.593 local terms energy: -115.405790 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -302.407612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.407612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.407612 (E_RNA) where: Base-Base interactions energy: -194.846 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.316 local terms energy: -107.521683 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -148.580050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.580050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.580050 (E_RNA) where: Base-Base interactions energy: -65.564 where: short stacking energy: -62.435 Base-Backbone interact. energy: 4.052 local terms energy: -87.068117 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -112.126045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.126045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.126045 (E_RNA) where: Base-Base interactions energy: -29.851 where: short stacking energy: -27.601 Base-Backbone interact. energy: 0.789 local terms energy: -83.748548 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.213 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: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -543.717323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717323 (E_RNA) where: Base-Base interactions energy: -381.094 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.001 local terms energy: -162.621922 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.243 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: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -533.622180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.622180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622180 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.002 local terms energy: -155.067810 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.471 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -520.547177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547177 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.292 local terms energy: -149.836800 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -24.101 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -520.383492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.383492 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.057 local terms energy: -155.457959 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.735 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: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -515.126106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.126106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.126106 (E_RNA) where: Base-Base interactions energy: -359.029 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.640 local terms energy: -155.457112 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -42.464 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -399.357848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.357848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.357848 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -108.483 Base-Backbone interact. energy: -1.022 local terms energy: -116.571314 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -404.597309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.597309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.597309 (E_RNA) where: Base-Base interactions energy: -285.671 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.419 local terms energy: -118.506935 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -342.919231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.919231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.919231 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.150 local terms energy: -124.742876 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -24.998 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -147.835699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.835699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.835699 (E_RNA) where: Base-Base interactions energy: -55.703 where: short stacking energy: -38.906 Base-Backbone interact. energy: -1.533 local terms energy: -90.727718 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -114.341916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.341916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.341916 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -33.373 Base-Backbone interact. energy: 6.552 local terms energy: -83.259444 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -543.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.592789 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.193 local terms energy: -165.671731 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.710 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -545.917289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917289 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.001 local terms energy: -167.594329 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -530.989296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.989296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989296 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -152.152 Base-Backbone interact. energy: 0.030 local terms energy: -156.022927 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -528.697681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.697681 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.002 local terms energy: -154.678272 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.898 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: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -511.549279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.549279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549279 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.003 local terms energy: -152.425775 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.478 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -416.645056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.645056 (E_RNA) where: Base-Base interactions energy: -291.953 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.631 local terms energy: -124.061659 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -29.740 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: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -396.842552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.842552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.842552 (E_RNA) where: Base-Base interactions energy: -273.924 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.149 local terms energy: -122.768723 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -391.978822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.978822 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.433 local terms energy: -119.677978 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.045 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -134.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.326456 (E_RNA) where: Base-Base interactions energy: -40.819 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.384 local terms energy: -93.307868 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.277 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: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -129.862355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.862355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.862355 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -32.593 Base-Backbone interact. energy: -1.660 local terms energy: -81.187200 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -17.782 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: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -537.246656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.246656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246656 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.042 local terms energy: -155.682284 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -539.453462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.453462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.453462 (E_RNA) where: Base-Base interactions energy: -372.989 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.088 local terms energy: -167.806837 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -524.718504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718504 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -145.742 Base-Backbone interact. energy: 0.393 local terms energy: -151.013914 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.452 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -522.676471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676471 (E_RNA) where: Base-Base interactions energy: -373.715 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.631 local terms energy: -148.330291 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -510.748683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.748683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748683 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.200 local terms energy: -154.891938 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.192 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -397.714027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.714027 (E_RNA) where: Base-Base interactions energy: -268.257 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.160 local terms energy: -129.296248 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -31.628 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -394.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.445028 (E_RNA) where: Base-Base interactions energy: -280.754 where: short stacking energy: -108.006 Base-Backbone interact. energy: 0.473 local terms energy: -114.163857 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -394.989661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.989661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.989661 (E_RNA) where: Base-Base interactions energy: -288.975 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.520 local terms energy: -105.494348 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -160.524970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.524970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.524970 (E_RNA) where: Base-Base interactions energy: -85.452 where: short stacking energy: -53.628 Base-Backbone interact. energy: -0.633 local terms energy: -74.439809 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -123.388532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.388532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.388532 (E_RNA) where: Base-Base interactions energy: -44.593 where: short stacking energy: -38.547 Base-Backbone interact. energy: 1.361 local terms energy: -80.156552 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -540.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294047 (E_RNA) where: Base-Base interactions energy: -389.060 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.008 local terms energy: -151.226371 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.674 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -530.554636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.554636 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.065 local terms energy: -157.044995 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -534.215310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.215310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215310 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.001 local terms energy: -158.052133 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -518.000991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.000991 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.001 local terms energy: -144.464537 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.000 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -514.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005182 (E_RNA) where: Base-Base interactions energy: -361.930 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.125 local terms energy: -151.950567 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.296 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -403.070834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.070834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.070834 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.220 local terms energy: -129.091188 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -31.981 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -362.513600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.513600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.513600 (E_RNA) where: Base-Base interactions energy: -248.344 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.963 local terms energy: -113.206960 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -347.354841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354841 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -95.302 Base-Backbone interact. energy: 0.013 local terms energy: -102.710555 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -124.890602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.890602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.890602 (E_RNA) where: Base-Base interactions energy: -48.642 where: short stacking energy: -25.690 Base-Backbone interact. energy: -1.844 local terms energy: -74.404711 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: 6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -124.114348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.114348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.114348 (E_RNA) where: Base-Base interactions energy: -28.878 where: short stacking energy: -26.619 Base-Backbone interact. energy: -0.267 local terms energy: -95.699446 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -545.885519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885519 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.004 local terms energy: -169.012611 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -534.352317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.352317 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.019 local terms energy: -160.709886 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.761 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: 353 Temperature: 1.000000 Total energy: -531.402410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402410 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -155.093 Base-Backbone interact. energy: 0.409 local terms energy: -155.284608 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.027 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -521.620476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.620476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620476 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.005 local terms energy: -152.085383 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.788 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -514.795282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795282 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.003 local terms energy: -149.706911 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.433 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: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -407.168732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.168732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.168732 (E_RNA) where: Base-Base interactions energy: -278.781 where: short stacking energy: -115.495 Base-Backbone interact. energy: 0.086 local terms energy: -128.474334 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -403.178053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.178053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.178053 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -109.381 Base-Backbone interact. energy: 1.687 local terms energy: -127.384326 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -353.901919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.901919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.901919 (E_RNA) where: Base-Base interactions energy: -232.871 where: short stacking energy: -86.761 Base-Backbone interact. energy: 0.020 local terms energy: -121.846793 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -131.788641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.788641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.788641 (E_RNA) where: Base-Base interactions energy: -71.054 where: short stacking energy: -31.091 Base-Backbone interact. energy: 1.356 local terms energy: -62.090041 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -124.180093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.180093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.180093 (E_RNA) where: Base-Base interactions energy: -38.227 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.249 local terms energy: -85.921786 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -552.747417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747417 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.001 local terms energy: -164.741162 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -526.649308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.649308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.649308 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.001 local terms energy: -153.070404 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -529.087158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.087158 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.001 local terms energy: -152.814296 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.729 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -521.440767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.440767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.440767 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.044 local terms energy: -146.496138 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.333 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -512.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.515003 (E_RNA) where: Base-Base interactions energy: -362.113 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.008 local terms energy: -151.207545 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.779 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: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -411.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.109099 (E_RNA) where: Base-Base interactions energy: -273.383 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.051 local terms energy: -137.674755 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -388.507692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.507692 (E_RNA) where: Base-Base interactions energy: -276.494 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.355 local terms energy: -111.934319 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -313.965675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.965675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.965675 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.480 local terms energy: -122.645597 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -133.643837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.643837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.643837 (E_RNA) where: Base-Base interactions energy: -54.266 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.452 local terms energy: -79.657865 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -126.183741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.183741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.183741 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -35.982 Base-Backbone interact. energy: -1.358 local terms energy: -86.329054 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -547.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448622 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.001 local terms energy: -160.973270 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -534.147176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147176 (E_RNA) where: Base-Base interactions energy: -376.714 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.003 local terms energy: -158.295443 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -527.431594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431594 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.005 local terms energy: -148.732810 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -527.250284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250284 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.000 local terms energy: -156.106205 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -516.923768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.923768 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.030 local terms energy: -148.405867 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -417.550509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.550509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.550509 (E_RNA) where: Base-Base interactions energy: -282.445 where: short stacking energy: -113.605 Base-Backbone interact. energy: 0.109 local terms energy: -135.214607 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -376.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277239 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -104.121 Base-Backbone interact. energy: 2.567 local terms energy: -106.235836 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -318.876073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.876073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.876073 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -87.975 Base-Backbone interact. energy: 1.470 local terms energy: -114.964656 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -124.624519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.624519 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -46.414 Base-Backbone interact. energy: -0.226 local terms energy: -77.323990 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -117.047613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.047613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.047613 (E_RNA) where: Base-Base interactions energy: -43.204 where: short stacking energy: -35.337 Base-Backbone interact. energy: -1.227 local terms energy: -72.616535 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: 9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -542.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.762175 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.002 local terms energy: -151.789623 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -536.317349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317349 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.180 local terms energy: -154.098850 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.096 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -535.330741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330741 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.829 local terms energy: -158.439428 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -522.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876444 (E_RNA) where: Base-Base interactions energy: -370.074 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.001 local terms energy: -152.801486 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -521.451237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451237 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -142.332 Base-Backbone interact. energy: 0.571 local terms energy: -156.942404 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -440.700234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.700234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.700234 (E_RNA) where: Base-Base interactions energy: -302.454 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.057 local terms energy: -138.210786 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -405.069920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.069920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.069920 (E_RNA) where: Base-Base interactions energy: -288.584 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.744 local terms energy: -115.742124 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -315.162986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.162986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.162986 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -97.626 Base-Backbone interact. energy: 0.462 local terms energy: -107.592335 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -121.463945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.463945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.463945 (E_RNA) where: Base-Base interactions energy: -34.857 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.051 local terms energy: -86.555883 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -6.189 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -119.522051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.522051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.522051 (E_RNA) where: Base-Base interactions energy: -32.884 where: short stacking energy: -31.480 Base-Backbone interact. energy: 0.472 local terms energy: -87.110318 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -540.343930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.343930 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.001 local terms energy: -160.228437 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -542.643601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643601 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.003 local terms energy: -162.109712 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.582 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -527.199238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.199238 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.006 local terms energy: -151.592035 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.877 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -521.299469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.299469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.299469 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.001 local terms energy: -156.173192 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -530.404763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404763 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.328 local terms energy: -159.362278 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -426.751604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.751604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.751604 (E_RNA) where: Base-Base interactions energy: -301.689 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.029 local terms energy: -125.138061 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -407.648419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.648419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.648419 (E_RNA) where: Base-Base interactions energy: -281.874 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.182 local terms energy: -125.592951 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -282.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.342053 (E_RNA) where: Base-Base interactions energy: -166.417 where: short stacking energy: -71.405 Base-Backbone interact. energy: -1.023 local terms energy: -114.901916 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -15.921 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -129.251897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.251897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.251897 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -42.499 Base-Backbone interact. energy: -1.049 local terms energy: -79.281361 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: 4.416 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -129.097509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.097509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.097509 (E_RNA) where: Base-Base interactions energy: -48.257 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.642 local terms energy: -80.515892 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -546.956927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956927 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.002 local terms energy: -164.915438 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.256 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -535.608560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608560 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.006 local terms energy: -149.028698 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -531.370186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370186 (E_RNA) where: Base-Base interactions energy: -367.046 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.001 local terms energy: -164.323190 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.270 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -523.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.876105 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.003 local terms energy: -147.155326 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -511.778082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.778082 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.257 local terms energy: -145.511954 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.401 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -441.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858574 (E_RNA) where: Base-Base interactions energy: -310.270 where: short stacking energy: -126.259 Base-Backbone interact. energy: 0.120 local terms energy: -131.930531 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -405.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.481526 (E_RNA) where: Base-Base interactions energy: -282.373 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.441 local terms energy: -122.667450 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -26.566 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -289.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.781392 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -86.562 Base-Backbone interact. energy: -0.166 local terms energy: -112.256419 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -125.782945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.782945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.782945 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -23.494 Base-Backbone interact. energy: 3.407 local terms energy: -91.741984 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 3.773 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -138.506623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.506623 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -32.472 Base-Backbone interact. energy: -1.188 local terms energy: -88.137619 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -544.716984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.716984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716984 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.001 local terms energy: -156.558251 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -533.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.802208 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.152 local terms energy: -154.135286 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -534.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.483924 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.004 local terms energy: -162.495816 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.691 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -526.484614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.484614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484614 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.036 local terms energy: -157.724875 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -508.186598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.186598 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -142.534 Base-Backbone interact. energy: 0.079 local terms energy: -144.531050 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -43.244 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -433.781462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.781462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.781462 (E_RNA) where: Base-Base interactions energy: -303.189 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.340 local terms energy: -130.252414 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -404.213998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.213998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.213998 (E_RNA) where: Base-Base interactions energy: -278.487 where: short stacking energy: -117.138 Base-Backbone interact. energy: -1.056 local terms energy: -124.670296 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -267.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926443 (E_RNA) where: Base-Base interactions energy: -174.582 where: short stacking energy: -82.027 Base-Backbone interact. energy: 0.251 local terms energy: -93.594747 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -147.837954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.837954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.837954 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -38.769 Base-Backbone interact. energy: -1.228 local terms energy: -98.743090 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -156.203947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.203947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.203947 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -38.541 Base-Backbone interact. energy: 0.084 local terms energy: -88.506946 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: 5.742 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -555.790513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790513 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.033 local terms energy: -165.154229 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -52.432 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -542.775073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.775073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775073 (E_RNA) where: Base-Base interactions energy: -380.347 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.001 local terms energy: -162.787697 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -26.816 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: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -537.505542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.505542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.505542 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.370 local terms energy: -162.778917 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.551 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -527.725376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.725376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725376 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.003 local terms energy: -152.497337 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.159 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -513.487048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487048 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.001 local terms energy: -147.962378 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -433.224567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.224567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.224567 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.040 local terms energy: -136.082881 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -39.968 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -413.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.682468 (E_RNA) where: Base-Base interactions energy: -281.263 where: short stacking energy: -108.832 Base-Backbone interact. energy: 0.516 local terms energy: -132.935350 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -300.820346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.820346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.820346 (E_RNA) where: Base-Base interactions energy: -199.381 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.308 local terms energy: -101.131713 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -127.568170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.568170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.568170 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.071 local terms energy: -82.384918 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -137.578760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.578760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.578760 (E_RNA) where: Base-Base interactions energy: -51.296 where: short stacking energy: -23.911 Base-Backbone interact. energy: 0.017 local terms energy: -86.299616 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 8.411 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -537.147086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147086 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.412 local terms energy: -155.061094 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.430 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -536.715717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.715717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715717 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.018 local terms energy: -157.615392 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.488 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: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -547.187813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.187813 (E_RNA) where: Base-Base interactions energy: -380.170 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.000 local terms energy: -167.017637 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -520.042566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.042566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042566 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.018 local terms energy: -146.500801 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.169 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -510.649696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.649696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.649696 (E_RNA) where: Base-Base interactions energy: -366.817 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.089 local terms energy: -143.744374 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -425.473641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.473641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.473641 (E_RNA) where: Base-Base interactions energy: -299.216 where: short stacking energy: -114.954 Base-Backbone interact. energy: 2.474 local terms energy: -128.730998 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -438.938917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.938917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.938917 (E_RNA) where: Base-Base interactions energy: -312.067 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.116 local terms energy: -126.755770 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.196 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -284.415595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.415595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.415595 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -70.208 Base-Backbone interact. energy: -0.314 local terms energy: -108.567219 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -125.844457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.844457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.844457 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -32.778 Base-Backbone interact. energy: -1.277 local terms energy: -84.752936 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: 4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -137.931105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931105 (E_RNA) where: Base-Base interactions energy: -57.741 where: short stacking energy: -33.971 Base-Backbone interact. energy: 3.020 local terms energy: -83.210499 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -18.690 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -544.919708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919708 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.045 local terms energy: -164.305051 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -540.558975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.558975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.558975 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.811630 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -528.030813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030813 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.013 local terms energy: -160.419703 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.919 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -525.119169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119169 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.001 local terms energy: -144.321594 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -48.626 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -524.597527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.597527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597527 (E_RNA) where: Base-Base interactions energy: -370.072 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.001 local terms energy: -155.440917 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -390.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.797463 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.181 local terms energy: -119.014277 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -460.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.652478 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -127.464 Base-Backbone interact. energy: 2.249 local terms energy: -123.574364 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -40.621 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -320.601400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.601400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.601400 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.418 local terms energy: -112.925221 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -135.297720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.297720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.297720 (E_RNA) where: Base-Base interactions energy: -43.163 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.868 local terms energy: -91.267004 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -132.633686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.633686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.633686 (E_RNA) where: Base-Base interactions energy: -43.959 where: short stacking energy: -43.959 Base-Backbone interact. energy: 2.920 local terms energy: -91.868685 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -550.656263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.656263 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.001 local terms energy: -165.872155 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.931 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: 363 Temperature: 0.950000 Total energy: -544.543246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543246 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -153.755 Base-Backbone interact. energy: 0.198 local terms energy: -163.437736 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -51.024 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -537.049338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049338 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.166 local terms energy: -155.737834 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -51.355 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -528.263045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263045 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.587 local terms energy: -154.629284 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -26.411 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: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -502.218310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218310 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.082 local terms energy: -146.569138 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -477.329501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.329501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.329501 (E_RNA) where: Base-Base interactions energy: -350.458 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.155 local terms energy: -126.715804 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -41.258 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -399.106133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.106133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.106133 (E_RNA) where: Base-Base interactions energy: -286.152 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.151 local terms energy: -112.803389 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -24.075 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -249.474766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.474766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.474766 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.388 local terms energy: -107.839053 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -131.450205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.450205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.450205 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -39.982 Base-Backbone interact. energy: 0.430 local terms energy: -91.669402 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -142.011007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.011007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.011007 (E_RNA) where: Base-Base interactions energy: -53.749 where: short stacking energy: -23.583 Base-Backbone interact. energy: -1.875 local terms energy: -86.387642 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: 4.169 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -546.401785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401785 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.001 local terms energy: -163.992499 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.769 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: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -542.996998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.996998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.996998 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.020 local terms energy: -168.027805 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.514 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -539.411995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.411995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411995 (E_RNA) where: Base-Base interactions energy: -376.428 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.001 local terms energy: -162.983634 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.527 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -511.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.772208 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.141 local terms energy: -148.308942 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -45.128 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: 364 Temperature: 1.100000 Total energy: -499.154853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.154853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154853 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.041 local terms energy: -155.162684 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -45.371 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -503.719390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.719390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.719390 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.001 local terms energy: -144.975471 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -429.861427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.861427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.861427 (E_RNA) where: Base-Base interactions energy: -295.806 where: short stacking energy: -116.671 Base-Backbone interact. energy: -0.363 local terms energy: -133.692800 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -31.891 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -218.278172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.278172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.278172 (E_RNA) where: Base-Base interactions energy: -119.958 where: short stacking energy: -60.181 Base-Backbone interact. energy: 0.075 local terms energy: -98.394660 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -11.523 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -147.255555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.255555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.255555 (E_RNA) where: Base-Base interactions energy: -69.727 where: short stacking energy: -40.381 Base-Backbone interact. energy: -0.938 local terms energy: -76.590593 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -131.907150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.907150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.907150 (E_RNA) where: Base-Base interactions energy: -54.762 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.234 local terms energy: -76.910963 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: 8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -544.418094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.418094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418094 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.002 local terms energy: -152.415441 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -540.745111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745111 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.003 local terms energy: -165.825778 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -536.674127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674127 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.006 local terms energy: -157.224213 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.390 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -498.129349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.129349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129349 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.088 local terms energy: -131.676908 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -510.960272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.960272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.960272 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.039 local terms energy: -147.316858 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -518.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967638 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -146.874 Base-Backbone interact. energy: -0.004 local terms energy: -143.188629 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.706 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -424.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.978826 (E_RNA) where: Base-Base interactions energy: -299.617 where: short stacking energy: -111.243 Base-Backbone interact. energy: 2.049 local terms energy: -127.411595 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -31.596 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -220.613036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.613036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.613036 (E_RNA) where: Base-Base interactions energy: -131.274 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.898 local terms energy: -88.629143 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -153.279205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.279205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.279205 (E_RNA) where: Base-Base interactions energy: -62.503 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.265 local terms energy: -90.511389 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -123.168052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.168052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.168052 (E_RNA) where: Base-Base interactions energy: -40.390 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.302 local terms energy: -82.476279 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: 8.254 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -551.237803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237803 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.004 local terms energy: -165.139933 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -542.318306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318306 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.004 local terms energy: -166.283307 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -52.713 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -536.584986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584986 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.001 local terms energy: -162.229612 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -502.330970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.330970 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.134 local terms energy: -148.797991 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -511.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.747884 (E_RNA) where: Base-Base interactions energy: -352.810 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.125 local terms energy: -158.812233 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -46.543 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -504.058253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058253 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.711 local terms energy: -142.367293 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.405 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: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -420.180938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.180938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.180938 (E_RNA) where: Base-Base interactions energy: -298.616 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.735 local terms energy: -120.830271 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -238.674058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.674058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.674058 (E_RNA) where: Base-Base interactions energy: -144.643 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.981 local terms energy: -93.050471 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -134.700663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.700663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.700663 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -42.020 Base-Backbone interact. energy: 0.197 local terms energy: -86.458049 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.394 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -118.688720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.688720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.688720 (E_RNA) where: Base-Base interactions energy: -46.372 where: short stacking energy: -31.019 Base-Backbone interact. energy: 0.433 local terms energy: -72.750503 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: 8.809 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -558.207999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207999 (E_RNA) where: Base-Base interactions energy: -391.644 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.239 local terms energy: -166.324527 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.980 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -546.896592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.896592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.896592 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.001 local terms energy: -167.708245 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.519 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -528.385333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385333 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.002 local terms energy: -154.660965 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -49.233 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -521.706210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.706210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706210 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.003 local terms energy: -145.019400 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -45.788 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -509.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512170 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.027 local terms energy: -137.531986 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -509.352997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.352997 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.010 local terms energy: -132.453567 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -48.436 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -404.808962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.808962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.808962 (E_RNA) where: Base-Base interactions energy: -281.639 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.272 local terms energy: -122.898211 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -266.196186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.196186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.196186 (E_RNA) where: Base-Base interactions energy: -161.155 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.126 local terms energy: -105.963173 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -131.962824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.962824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.962824 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -39.137 Base-Backbone interact. energy: -0.636 local terms energy: -87.126263 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -11.225 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -136.005268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.005268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.005268 (E_RNA) where: Base-Base interactions energy: -44.000 where: short stacking energy: -27.323 Base-Backbone interact. energy: 1.548 local terms energy: -93.552986 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -550.732341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.732341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732341 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.238 local terms energy: -165.391161 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.562 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -547.474937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.474937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474937 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.011 local terms energy: -158.236044 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -514.805891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.805891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.805891 (E_RNA) where: Base-Base interactions energy: -366.424 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.001 local terms energy: -148.380836 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -516.497194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.497194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.497194 (E_RNA) where: Base-Base interactions energy: -362.798 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.000 local terms energy: -154.224513 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -514.778697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778697 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.038 local terms energy: -143.469956 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -498.677642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.677642 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.006 local terms energy: -140.368471 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -13.245 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: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -412.666070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.666070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.666070 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.180 local terms energy: -114.843300 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -26.030 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -248.963131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.963131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.963131 (E_RNA) where: Base-Base interactions energy: -142.173 where: short stacking energy: -59.090 Base-Backbone interact. energy: -0.373 local terms energy: -106.416335 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -139.230920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.230920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.230920 (E_RNA) where: Base-Base interactions energy: -52.353 where: short stacking energy: -42.803 Base-Backbone interact. energy: 0.127 local terms energy: -87.005356 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -3.331 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -124.466956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.466956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.466956 (E_RNA) where: Base-Base interactions energy: -50.268 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.245 local terms energy: -73.954022 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -0.106 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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -548.588332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588332 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.003 local terms energy: -160.417940 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -526.003508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003508 (E_RNA) where: Base-Base interactions energy: -364.458 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.978977 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -27.385 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: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -539.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136436 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.003 local terms energy: -165.127180 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -520.248349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.248349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248349 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.627 local terms energy: -144.532260 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -504.876045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876045 (E_RNA) where: Base-Base interactions energy: -356.914 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.009 local terms energy: -147.953492 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -498.641285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.641285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641285 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.004 local terms energy: -141.242851 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.268 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -424.007876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.007876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.007876 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.257 local terms energy: -119.744408 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -269.235087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.235087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.235087 (E_RNA) where: Base-Base interactions energy: -159.545 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.052 local terms energy: -109.638478 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -134.809690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.809690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.809690 (E_RNA) where: Base-Base interactions energy: -61.986 where: short stacking energy: -46.804 Base-Backbone interact. energy: 0.347 local terms energy: -73.171298 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -119.450577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.450577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.450577 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -38.576 Base-Backbone interact. energy: 5.391 local terms energy: -74.426395 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -548.995494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995494 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.246 local terms energy: -164.721597 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.513 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -537.336774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336774 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.009 local terms energy: -160.471264 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.697 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -536.145097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145097 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.004 local terms energy: -160.651782 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -524.627773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627773 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.003 local terms energy: -160.868029 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.742 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -511.016641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016641 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.158 local terms energy: -154.404954 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -483.302767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302767 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -129.686 Base-Backbone interact. energy: -0.044 local terms energy: -143.127686 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -447.736172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.736172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.736172 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.378 local terms energy: -131.720704 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -274.489988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.489988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.489988 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.455 local terms energy: -99.808939 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -128.904278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.904278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.904278 (E_RNA) where: Base-Base interactions energy: -50.024 where: short stacking energy: -42.791 Base-Backbone interact. energy: -0.638 local terms energy: -78.242475 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -122.683202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.683202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.683202 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -24.240 Base-Backbone interact. energy: -0.382 local terms energy: -85.412095 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -7.114 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: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -542.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326309 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.289 local terms energy: -158.954357 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.538 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -548.933742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.933742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.933742 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.005 local terms energy: -169.710218 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -52.032 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -523.928301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.928301 (E_RNA) where: Base-Base interactions energy: -364.968 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.016 local terms energy: -159.565853 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -522.978956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978956 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -149.644 Base-Backbone interact. energy: 0.039 local terms energy: -153.196116 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.070 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: 371 Temperature: 1.100000 Total energy: -535.368607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368607 (E_RNA) where: Base-Base interactions energy: -379.445 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.157 local terms energy: -155.767482 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -496.861264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.861264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.861264 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.008 local terms energy: -148.542061 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.150 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -431.636072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.636072 (E_RNA) where: Base-Base interactions energy: -305.553 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.397 local terms energy: -125.686097 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -219.444396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.444396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444396 (E_RNA) where: Base-Base interactions energy: -133.509 where: short stacking energy: -72.490 Base-Backbone interact. energy: -0.158 local terms energy: -85.777520 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -8.922 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -120.595469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.595469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.595469 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -32.358 Base-Backbone interact. energy: -0.995 local terms energy: -76.036851 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -128.450962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.450962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.450962 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -31.221 Base-Backbone interact. energy: 0.087 local terms energy: -80.894051 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -541.054153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054153 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.272848 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -543.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016498 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.001 local terms energy: -159.645009 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -523.019767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.019767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.019767 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.000 local terms energy: -149.039346 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -27.434 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -505.968795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968795 (E_RNA) where: Base-Base interactions energy: -355.336 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.011 local terms energy: -150.621843 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -44.035 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -517.795864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795864 (E_RNA) where: Base-Base interactions energy: -366.900 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.005 local terms energy: -150.891265 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.521 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -494.914864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.914864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914864 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.008 local terms energy: -134.838571 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -46.278 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -411.161318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.161318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.161318 (E_RNA) where: Base-Base interactions energy: -291.289 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.424 local terms energy: -119.448799 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.170 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -216.832307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.832307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.832307 (E_RNA) where: Base-Base interactions energy: -120.967 where: short stacking energy: -60.035 Base-Backbone interact. energy: 0.139 local terms energy: -96.003736 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -11.972 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -124.063034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.063034 (E_RNA) where: Base-Base interactions energy: -58.327 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.601 local terms energy: -65.531147 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: 9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -111.563274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.563274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563274 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.445 local terms energy: -78.157135 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -552.671613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671613 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.001 local terms energy: -167.030252 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -52.567 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -529.213809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.213809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.213809 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.001 local terms energy: -153.587864 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.689 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -533.125380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.125380 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.002 local terms energy: -158.483410 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.304 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -515.545426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.545426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.545426 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.005 local terms energy: -145.682655 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.843 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -523.363413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363413 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.668751 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.635 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -501.792538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.792538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792538 (E_RNA) where: Base-Base interactions energy: -357.076 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.283 local terms energy: -144.433815 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.043 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -425.320227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.320227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.320227 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -117.453 Base-Backbone interact. energy: -1.118 local terms energy: -114.269601 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -32.377 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -209.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.852767 (E_RNA) where: Base-Base interactions energy: -116.282 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.258 local terms energy: -93.312606 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -135.026161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.026161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.026161 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -31.543 Base-Backbone interact. energy: -1.315 local terms energy: -94.529435 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -142.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.650740 (E_RNA) where: Base-Base interactions energy: -61.484 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.349 local terms energy: -80.817611 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -550.958537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.958537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958537 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.056 local terms energy: -166.040701 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -540.941187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.941187 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.007 local terms energy: -162.727197 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -530.601751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.601751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601751 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.002 local terms energy: -151.940319 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -524.655732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.655732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655732 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.289 local terms energy: -156.732531 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -28.358 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -522.899371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.899371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899371 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.001 local terms energy: -150.378805 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -496.699434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699434 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -136.701 Base-Backbone interact. energy: 0.271 local terms energy: -147.513378 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.733 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -447.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.574600 (E_RNA) where: Base-Base interactions energy: -324.861 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.404 local terms energy: -122.902780 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -16.081 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: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -248.183735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.183735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.183735 (E_RNA) where: Base-Base interactions energy: -153.868 where: short stacking energy: -67.515 Base-Backbone interact. energy: 1.062 local terms energy: -95.377603 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -134.022457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.022457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.022457 (E_RNA) where: Base-Base interactions energy: -51.609 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.354 local terms energy: -82.059710 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -0.287 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -134.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.435225 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -30.197 Base-Backbone interact. energy: -0.355 local terms energy: -103.913835 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -547.062428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062428 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.001 local terms energy: -161.414896 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -533.390449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.390449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390449 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.004 local terms energy: -158.045828 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -528.931726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.931726 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.002 local terms energy: -155.013246 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -515.870487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.870487 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.034 local terms energy: -151.767502 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -508.202964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.202964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202964 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.094 local terms energy: -151.425816 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -490.190581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.190581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.190581 (E_RNA) where: Base-Base interactions energy: -353.953 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.003 local terms energy: -136.234620 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.050 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -423.413317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.413317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.413317 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -109.818 Base-Backbone interact. energy: 0.033 local terms energy: -117.803889 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -277.515520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.515520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.515520 (E_RNA) where: Base-Base interactions energy: -173.003 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.043 local terms energy: -104.469236 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -15.253 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -174.196793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.196793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.196793 (E_RNA) where: Base-Base interactions energy: -96.426 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.726 local terms energy: -77.045051 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -116.504116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.504116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.504116 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.117 local terms energy: -77.782865 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: 6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -542.592229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.592229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.592229 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.004 local terms energy: -164.875127 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.426 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -536.024991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.024991 (E_RNA) where: Base-Base interactions energy: -374.654 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.005 local terms energy: -161.365431 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.580 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -520.202412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.202412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.202412 (E_RNA) where: Base-Base interactions energy: -361.553 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.032 local terms energy: -159.028413 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -522.152320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.152320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.152320 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.004 local terms energy: -153.801533 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.877 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -497.096929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096929 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.026 local terms energy: -143.993165 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -44.329 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -510.592937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592937 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.034 local terms energy: -152.833191 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -445.484192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.484192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484192 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -115.685 Base-Backbone interact. energy: -2.208 local terms energy: -138.221578 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -33.040 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -262.513186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513186 (E_RNA) where: Base-Base interactions energy: -155.345 where: short stacking energy: -69.203 Base-Backbone interact. energy: 0.143 local terms energy: -107.310477 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -142.007810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.007810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.007810 (E_RNA) where: Base-Base interactions energy: -44.777 where: short stacking energy: -37.004 Base-Backbone interact. energy: -1.539 local terms energy: -96.164108 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -131.294256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.294256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.294256 (E_RNA) where: Base-Base interactions energy: -50.831 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.787 local terms energy: -79.676322 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -1.069 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -538.086281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086281 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.888 local terms energy: -156.006845 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.565 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -538.345925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345925 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -149.975 Base-Backbone interact. energy: 0.590 local terms energy: -161.903213 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -28.084 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -519.772495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772495 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.080 local terms energy: -156.638678 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.192 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -526.390990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390990 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.291 local terms energy: -140.965569 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -510.798506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.798506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798506 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.004 local terms energy: -142.871205 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -502.407616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.407616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407616 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.964 local terms energy: -148.549757 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.579 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -444.913517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.913517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.913517 (E_RNA) where: Base-Base interactions energy: -316.258 where: short stacking energy: -114.500 Base-Backbone interact. energy: 0.286 local terms energy: -128.941938 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -255.510275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.510275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.510275 (E_RNA) where: Base-Base interactions energy: -167.053 where: short stacking energy: -68.482 Base-Backbone interact. energy: 1.658 local terms energy: -90.115525 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -131.648102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.648102 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -22.481 Base-Backbone interact. energy: -3.042 local terms energy: -90.057635 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: 4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -122.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.860291 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.123 local terms energy: -88.985997 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -545.884489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.884489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884489 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.002 local terms energy: -158.880924 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -541.844561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844561 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.002 local terms energy: -156.774109 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -520.237063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237063 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.003 local terms energy: -151.012775 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.413 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -515.638177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.638177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638177 (E_RNA) where: Base-Base interactions energy: -360.431 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.002 local terms energy: -155.204725 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -529.202566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202566 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.002 local terms energy: -166.170652 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -503.802194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.802194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.802194 (E_RNA) where: Base-Base interactions energy: -360.113 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.184 local terms energy: -143.933205 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -427.401542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.401542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.401542 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -116.072 Base-Backbone interact. energy: -1.838 local terms energy: -130.302862 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -245.657087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.657087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.657087 (E_RNA) where: Base-Base interactions energy: -144.521 where: short stacking energy: -63.421 Base-Backbone interact. energy: -1.377 local terms energy: -102.236675 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -120.875838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.875838 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.444 local terms energy: -82.351144 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -122.948916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.948916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.948916 (E_RNA) where: Base-Base interactions energy: -41.361 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.767 local terms energy: -80.820952 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -550.754308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754308 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.005 local terms energy: -158.411510 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -525.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189791 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.353 local terms energy: -153.430886 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -531.011372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.011372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.011372 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.041 local terms energy: -154.110107 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.206 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -527.682385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682385 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.003 local terms energy: -150.712097 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.390 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -518.119149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.119149 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.036 local terms energy: -152.165987 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.235 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -501.364111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.364111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364111 (E_RNA) where: Base-Base interactions energy: -353.614 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.239 local terms energy: -147.510919 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.183 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -396.084339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.084339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.084339 (E_RNA) where: Base-Base interactions energy: -284.530 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.779 local terms energy: -110.776202 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -259.578328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.578328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.578328 (E_RNA) where: Base-Base interactions energy: -163.518 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.521 local terms energy: -95.539896 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -141.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.306892 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.136 local terms energy: -92.285755 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.179 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -119.298657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.298657 (E_RNA) where: Base-Base interactions energy: -50.727 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.906 local terms energy: -67.665211 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: 5.150 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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -534.008646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.008646 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.002 local terms energy: -157.585464 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.864 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -528.058306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.058306 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.007 local terms energy: -152.597587 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -536.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.649017 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.024 local terms energy: -155.521317 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.725 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -520.608788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608788 (E_RNA) where: Base-Base interactions energy: -371.481 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.577 local terms energy: -148.550443 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -524.524918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.524918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524918 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.002 local terms energy: -148.456770 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -495.857878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.857878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857878 (E_RNA) where: Base-Base interactions energy: -346.259 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.021 local terms energy: -149.577836 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.037 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -403.693441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.693441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.693441 (E_RNA) where: Base-Base interactions energy: -289.470 where: short stacking energy: -113.238 Base-Backbone interact. energy: 0.021 local terms energy: -114.243537 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -31.198 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -275.026028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.026028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.026028 (E_RNA) where: Base-Base interactions energy: -176.563 where: short stacking energy: -69.914 Base-Backbone interact. energy: 0.707 local terms energy: -99.175269 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -138.681511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.681511 (E_RNA) where: Base-Base interactions energy: -56.891 where: short stacking energy: -25.182 Base-Backbone interact. energy: -0.771 local terms energy: -81.358461 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -119.036100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.036100 (E_RNA) where: Base-Base interactions energy: -47.536 where: short stacking energy: -44.836 Base-Backbone interact. energy: 1.440 local terms energy: -72.940083 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -5.046 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -540.338830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338830 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.004 local terms energy: -167.029432 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -554.895840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895840 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.006 local terms energy: -173.780634 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -52.443 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -528.112275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.112275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112275 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.382 local terms energy: -157.211568 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.488 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: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -525.635741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.635741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635741 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.004 local terms energy: -159.820555 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.698 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -513.160514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.160514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.160514 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -136.911 Base-Backbone interact. energy: -0.075 local terms energy: -157.296406 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.856 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -506.375183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.375183 (E_RNA) where: Base-Base interactions energy: -360.625 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.007 local terms energy: -145.743379 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -46.109 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -412.963688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.963688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.963688 (E_RNA) where: Base-Base interactions energy: -291.357 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.360 local terms energy: -121.246648 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.481 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -307.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.769280 (E_RNA) where: Base-Base interactions energy: -189.305 where: short stacking energy: -80.718 Base-Backbone interact. energy: -1.173 local terms energy: -117.291010 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -15.846 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -144.378762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.378762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.378762 (E_RNA) where: Base-Base interactions energy: -55.009 where: short stacking energy: -34.172 Base-Backbone interact. energy: -1.146 local terms energy: -88.223729 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -16.232 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -149.398379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.398379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.398379 (E_RNA) where: Base-Base interactions energy: -59.346 where: short stacking energy: -32.924 Base-Backbone interact. energy: -1.063 local terms energy: -89.348022 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -544.095736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.095736 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -152.641 Base-Backbone interact. energy: 0.647 local terms energy: -162.633162 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.656 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -541.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.448551 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.002 local terms energy: -161.798162 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -27.053 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: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -528.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.667966 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.100 local terms energy: -160.951945 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -524.144539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144539 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.002 local terms energy: -153.468281 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -510.935545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.935545 (E_RNA) where: Base-Base interactions energy: -355.534 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.794 local terms energy: -154.607178 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -506.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.998330 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.492 local terms energy: -147.813300 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -394.447679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.447679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.447679 (E_RNA) where: Base-Base interactions energy: -278.340 where: short stacking energy: -112.059 Base-Backbone interact. energy: -1.442 local terms energy: -114.666015 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -270.695950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.695950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.695950 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.644 local terms energy: -81.066488 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -130.349275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.349275 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -26.202 Base-Backbone interact. energy: 0.558 local terms energy: -90.792533 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -0.065 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -122.395576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.395576 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -37.785 Base-Backbone interact. energy: -0.533 local terms energy: -78.082778 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -555.460682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.460682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460682 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.004 local terms energy: -163.393303 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -539.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218523 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.003 local terms energy: -158.431091 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -22.093 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -538.473919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473919 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.004 local terms energy: -158.069027 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -516.791066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.791066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.791066 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -140.453 Base-Backbone interact. energy: 0.234 local terms energy: -151.738811 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -503.502519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502519 (E_RNA) where: Base-Base interactions energy: -350.594 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.030 local terms energy: -152.878750 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -504.841918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841918 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.212 local terms energy: -142.465126 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.581 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: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -397.081672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.081672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.081672 (E_RNA) where: Base-Base interactions energy: -273.393 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.066 local terms energy: -123.622972 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -25.142 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -293.793800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.793800 (E_RNA) where: Base-Base interactions energy: -190.752 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.709 local terms energy: -102.332542 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -15.451 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -123.611116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.611116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.611116 (E_RNA) where: Base-Base interactions energy: -39.101 where: short stacking energy: -32.552 Base-Backbone interact. energy: -2.597 local terms energy: -81.913675 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -132.463895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.463895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.463895 (E_RNA) where: Base-Base interactions energy: -41.619 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.437 local terms energy: -90.407616 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -539.047029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047029 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.010 local terms energy: -157.161361 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -539.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805613 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.000 local terms energy: -161.212540 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -541.422195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.422195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.422195 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.074 local terms energy: -166.313716 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -529.474793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.474793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474793 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.022225 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.730 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -511.280560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280560 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.609 local terms energy: -143.294993 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -484.168572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.168572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.168572 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.179 local terms energy: -142.679018 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.891 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -422.405595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.405595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.405595 (E_RNA) where: Base-Base interactions energy: -311.294 where: short stacking energy: -117.113 Base-Backbone interact. energy: -1.138 local terms energy: -109.973769 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -270.624962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.624962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.624962 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.875 local terms energy: -108.089253 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -130.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.149126 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -31.641 Base-Backbone interact. energy: -1.102 local terms energy: -77.164999 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.393 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: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -124.036145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.036145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.036145 (E_RNA) where: Base-Base interactions energy: -42.424 where: short stacking energy: -36.731 Base-Backbone interact. energy: -1.057 local terms energy: -80.716243 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -545.915323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915323 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.002 local terms energy: -159.665038 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -533.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973757 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -148.808 Base-Backbone interact. energy: 0.769 local terms energy: -156.781931 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -536.550064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.550064 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.001 local terms energy: -159.649191 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -532.492403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492403 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.003 local terms energy: -153.393199 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.869 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -512.708016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708016 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.001 local terms energy: -145.490930 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -502.148039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.148039 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.094 local terms energy: -143.100889 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -44.636 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -436.509446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.509446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.509446 (E_RNA) where: Base-Base interactions energy: -307.167 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.114 local terms energy: -129.476539 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -286.678179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.678179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.678179 (E_RNA) where: Base-Base interactions energy: -172.710 where: short stacking energy: -78.631 Base-Backbone interact. energy: 0.214 local terms energy: -114.182295 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -16.226 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -121.443210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.443210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.443210 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -26.751 Base-Backbone interact. energy: -1.201 local terms energy: -76.949768 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: 11.498 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -130.990855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.990855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.990855 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -25.649 Base-Backbone interact. energy: 0.514 local terms energy: -82.434559 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -550.385701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385701 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -154.360 Base-Backbone interact. energy: 0.460 local terms energy: -163.276864 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -536.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.494727 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.187125 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -530.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.387514 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.005 local terms energy: -159.380846 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -48.352 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -526.512142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.512142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512142 (E_RNA) where: Base-Base interactions energy: -360.860 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.001 local terms energy: -165.650825 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -515.380764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.380764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380764 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.001 local terms energy: -145.074429 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -507.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593967 (E_RNA) where: Base-Base interactions energy: -356.217 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.039 local terms energy: -151.337871 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -437.665521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.665521 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.254 local terms energy: -130.779438 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -30.936 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -320.515113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.515113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515113 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -89.968 Base-Backbone interact. energy: 0.090 local terms energy: -114.238016 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -147.747651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.747651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.747651 (E_RNA) where: Base-Base interactions energy: -53.623 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.286 local terms energy: -93.837877 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -116.650241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.650241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.650241 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -33.691 Base-Backbone interact. energy: -2.503 local terms energy: -74.905055 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -2.157 tors. eta vs tors. theta energy: -1.663 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -547.729959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729959 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.002 local terms energy: -167.115764 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -53.732 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -534.896700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896700 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.005 local terms energy: -155.229707 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -533.493701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.493701 (E_RNA) where: Base-Base interactions energy: -377.642 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.134 local terms energy: -155.717272 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.059 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -518.600723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.600723 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.020 local terms energy: -145.295928 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -507.010768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.010768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.010768 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.003 local terms energy: -143.249745 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -436.001775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.001775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.001775 (E_RNA) where: Base-Base interactions energy: -316.665 where: short stacking energy: -112.581 Base-Backbone interact. energy: -1.864 local terms energy: -117.472230 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -482.307495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.307495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307495 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.243 local terms energy: -130.240388 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -42.945 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -324.336281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.336281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.336281 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.042 local terms energy: -113.441674 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -130.472280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.472280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.472280 (E_RNA) where: Base-Base interactions energy: -44.545 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.548 local terms energy: -86.091352 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -132.561294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.561294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.561294 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -37.627 Base-Backbone interact. energy: 0.524 local terms energy: -83.222473 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -553.092238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092238 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -160.235647 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -542.213792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213792 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.005 local terms energy: -156.817631 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -524.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.990155 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.003 local terms energy: -152.063087 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.429 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: 388 Temperature: 1.050000 Total energy: -522.478563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478563 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.000 local terms energy: -157.508340 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -465.586580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.586580 (E_RNA) where: Base-Base interactions energy: -338.505 where: short stacking energy: -132.572 Base-Backbone interact. energy: 1.764 local terms energy: -128.844726 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -34.577 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -508.524356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524356 (E_RNA) where: Base-Base interactions energy: -350.835 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.002 local terms energy: -157.687257 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.246 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -494.276175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.276175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.276175 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.005 local terms energy: -141.573264 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.223 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -330.879647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.879647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.879647 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -88.229 Base-Backbone interact. energy: 0.316 local terms energy: -107.851038 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -133.722202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.722202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.722202 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -32.445 Base-Backbone interact. energy: 1.820 local terms energy: -87.497558 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -137.909165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.909165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.909165 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -36.766 Base-Backbone interact. energy: -1.108 local terms energy: -88.611466 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -540.521754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.521754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521754 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.007 local terms energy: -154.736359 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -46.302 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -526.717213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.717213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717213 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.074 local terms energy: -158.432858 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.297 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -528.655165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.655165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655165 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.001 local terms energy: -162.566459 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -533.878002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.878002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.878002 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.002 local terms energy: -153.125571 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.981 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -463.963038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.963038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.963038 (E_RNA) where: Base-Base interactions energy: -332.675 where: short stacking energy: -121.508 Base-Backbone interact. energy: 0.264 local terms energy: -131.552057 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -500.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889949 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.025 local terms energy: -136.109281 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -503.029944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.029944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.029944 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.003 local terms energy: -145.775854 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -16.307 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -309.442374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.442374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.442374 (E_RNA) where: Base-Base interactions energy: -196.331 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.140 local terms energy: -112.971015 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -133.394373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.394373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.394373 (E_RNA) where: Base-Base interactions energy: -46.601 where: short stacking energy: -21.657 Base-Backbone interact. energy: -0.980 local terms energy: -86.240066 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -118.913114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.913114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.913114 (E_RNA) where: Base-Base interactions energy: -44.997 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.032 local terms energy: -74.085754 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -535.920105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.920105 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.157 local terms energy: -157.202145 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -548.580915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580915 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.000 local terms energy: -164.281867 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.095 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: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -532.350136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350136 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.005 local terms energy: -154.833187 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -522.245376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.245376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245376 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.002 local terms energy: -147.189335 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.997 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -525.284083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284083 (E_RNA) where: Base-Base interactions energy: -368.738 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.012 local terms energy: -156.534048 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -21.700 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -460.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496695 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -124.344 Base-Backbone interact. energy: 0.348 local terms energy: -144.598447 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -37.948 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -494.174126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.174126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174126 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.086 local terms energy: -138.954703 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -312.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383783 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.200 local terms energy: -105.578682 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -121.916650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916650 (E_RNA) where: Base-Base interactions energy: -45.578 where: short stacking energy: -35.107 Base-Backbone interact. energy: 1.057 local terms energy: -78.996775 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -126.947241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.947241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.947241 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -31.047 Base-Backbone interact. energy: 5.359 local terms energy: -90.804553 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -536.328620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328620 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.321 local terms energy: -162.614637 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -535.144119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.144119 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.004 local terms energy: -157.140497 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -538.382169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382169 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.000 local terms energy: -162.046568 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -516.687156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.687156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.687156 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.003 local terms energy: -139.566079 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.038 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -508.715675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715675 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.003 local terms energy: -150.132622 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -44.136 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -505.228250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228250 (E_RNA) where: Base-Base interactions energy: -352.457 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.001 local terms energy: -152.769430 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -20.820 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -463.943598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.943598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943598 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -123.035 Base-Backbone interact. energy: 0.481 local terms energy: -132.632108 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.133 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -295.061539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.061539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.061539 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.026 local terms energy: -125.848321 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -26.258 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -133.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.530382 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -30.279 Base-Backbone interact. energy: -1.615 local terms energy: -96.305924 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -0.943 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -123.414876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.414876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.414876 (E_RNA) where: Base-Base interactions energy: -34.890 where: short stacking energy: -29.797 Base-Backbone interact. energy: 1.666 local terms energy: -90.676021 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -537.839789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.839789 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.018 local terms energy: -158.006727 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -538.013715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013715 (E_RNA) where: Base-Base interactions energy: -382.861 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.179 local terms energy: -154.973111 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -51.960 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -537.212600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212600 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.055 local terms energy: -163.550404 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -518.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.841957 (E_RNA) where: Base-Base interactions energy: -375.567 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.024 local terms energy: -143.250125 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -48.681 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -483.250622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.250622 (E_RNA) where: Base-Base interactions energy: -340.116 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.031 local terms energy: -143.103629 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -17.907 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -512.128732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128732 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.003 local terms energy: -144.821414 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -455.095911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.095911 (E_RNA) where: Base-Base interactions energy: -328.162 where: short stacking energy: -125.799 Base-Backbone interact. energy: 0.375 local terms energy: -127.308823 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.928 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -299.888571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.888571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.888571 (E_RNA) where: Base-Base interactions energy: -195.710 where: short stacking energy: -85.137 Base-Backbone interact. energy: 0.059 local terms energy: -104.237512 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -142.436703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.436703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.436703 (E_RNA) where: Base-Base interactions energy: -51.458 where: short stacking energy: -42.880 Base-Backbone interact. energy: 0.789 local terms energy: -91.867428 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -118.654058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.654058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.654058 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -33.684 Base-Backbone interact. energy: 0.205 local terms energy: -72.837995 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -536.057429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057429 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.040 local terms energy: -159.403247 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.587 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -532.889582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.889582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.889582 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.002 local terms energy: -156.269582 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -528.932133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.932133 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.327 local terms energy: -155.524704 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -521.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.092304 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.003 local terms energy: -153.813171 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.673 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -510.952329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.952329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952329 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.005 local terms energy: -135.783947 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -46.320 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -508.473999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473999 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.011 local terms energy: -144.125043 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -441.956932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.956932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.956932 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.563 local terms energy: -122.349447 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -322.243581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.243581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.243581 (E_RNA) where: Base-Base interactions energy: -210.079 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.499 local terms energy: -111.665996 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -125.135331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.135331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135331 (E_RNA) where: Base-Base interactions energy: -46.951 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.831 local terms energy: -77.354124 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -123.087376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.087376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.087376 (E_RNA) where: Base-Base interactions energy: -34.416 where: short stacking energy: -34.416 Base-Backbone interact. energy: 2.134 local terms energy: -90.804919 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -533.500652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500652 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.221 local terms energy: -161.800745 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -532.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535842 (E_RNA) where: Base-Base interactions energy: -376.934 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.013 local terms energy: -155.589012 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.218 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -528.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.152164 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.000 local terms energy: -160.288730 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.320 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: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -524.722371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.722371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.722371 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.013 local terms energy: -154.264411 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -45.066 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -509.957944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.957944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.957944 (E_RNA) where: Base-Base interactions energy: -350.744 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.014 local terms energy: -159.199852 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.724 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -519.514926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514926 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -149.517 Base-Backbone interact. energy: 1.153 local terms energy: -153.193298 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.668 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: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -453.476189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.476189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.476189 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -122.999 Base-Backbone interact. energy: 0.179 local terms energy: -114.680337 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -33.702 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -286.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.782528 (E_RNA) where: Base-Base interactions energy: -168.190 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.280 local terms energy: -118.312587 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -149.031263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.031263 (E_RNA) where: Base-Base interactions energy: -68.168 where: short stacking energy: -37.960 Base-Backbone interact. energy: 1.198 local terms energy: -82.061340 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -120.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266731 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -35.243 Base-Backbone interact. energy: 1.234 local terms energy: -86.857618 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -2.509 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -537.667256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667256 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -149.480 Base-Backbone interact. energy: 1.503 local terms energy: -172.076464 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -527.795862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795862 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.115 local terms energy: -151.968810 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.667 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -539.793572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793572 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.003 local terms energy: -154.960544 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -517.255374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.255374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.255374 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.142 local terms energy: -148.945926 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -521.690595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.690595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690595 (E_RNA) where: Base-Base interactions energy: -361.377 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.864 local terms energy: -159.449460 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.868 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -515.474652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.474652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474652 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.002 local terms energy: -157.051670 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.970 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -444.158817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.158817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.158817 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -112.637 Base-Backbone interact. energy: 0.958 local terms energy: -137.761717 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -316.149750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.149750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.149750 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -88.513 Base-Backbone interact. energy: 0.578 local terms energy: -109.070741 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -128.241311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.241311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.241311 (E_RNA) where: Base-Base interactions energy: -45.523 where: short stacking energy: -43.734 Base-Backbone interact. energy: 2.883 local terms energy: -85.601085 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -136.273399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.273399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.273399 (E_RNA) where: Base-Base interactions energy: -53.354 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.165 local terms energy: -82.754697 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -2.663 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -541.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.845982 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.101 local terms energy: -165.268516 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -539.843482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.843482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843482 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.639 local terms energy: -153.393619 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -528.381194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381194 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -153.835 Base-Backbone interact. energy: 0.331 local terms energy: -155.554290 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -514.277833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.277833 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.006 local terms energy: -152.829896 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -524.724590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.724590 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.001 local terms energy: -154.258318 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -499.194475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.194475 (E_RNA) where: Base-Base interactions energy: -362.572 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.030 local terms energy: -136.592041 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.553 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -462.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898445 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -128.126 Base-Backbone interact. energy: 1.188 local terms energy: -120.051443 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -33.378 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -312.725083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.725083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.725083 (E_RNA) where: Base-Base interactions energy: -209.218 where: short stacking energy: -84.778 Base-Backbone interact. energy: -0.542 local terms energy: -102.964939 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -130.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.324181 (E_RNA) where: Base-Base interactions energy: -42.468 where: short stacking energy: -41.401 Base-Backbone interact. energy: 0.792 local terms energy: -88.648277 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -127.526575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.526575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.526575 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -42.122 Base-Backbone interact. energy: -0.067 local terms energy: -86.253817 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -546.356461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.356461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356461 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.001 local terms energy: -170.880633 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -547.003639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003639 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.002 local terms energy: -160.485971 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.565 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -533.027791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.027791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.027791 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.005 local terms energy: -151.234580 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.294 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -520.591770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.591770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.591770 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.004 local terms energy: -152.757339 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.415 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -515.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.654635 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.037 local terms energy: -153.743822 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -462.732490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.732490 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -124.955 Base-Backbone interact. energy: 0.999 local terms energy: -138.193602 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -492.943761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.943761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.943761 (E_RNA) where: Base-Base interactions energy: -356.816 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.006 local terms energy: -136.275698 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.044 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: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -300.575536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.575536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.575536 (E_RNA) where: Base-Base interactions energy: -188.957 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.183 local terms energy: -111.435194 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -128.577031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.577031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.577031 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.208 local terms energy: -79.886761 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: 2.097 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -111.081748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.081748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.081748 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -34.410 Base-Backbone interact. energy: 0.487 local terms energy: -71.021942 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: 4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -552.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045944 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.016 local terms energy: -168.281133 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.933 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -543.640953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640953 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.006 local terms energy: -157.054501 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -517.262506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.262506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.262506 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.001 local terms energy: -141.676376 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -521.221890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.221890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221890 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.005 local terms energy: -156.416422 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.090 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -525.535237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.535237 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.315 local terms energy: -153.046845 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -19.251 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -462.004405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004405 (E_RNA) where: Base-Base interactions energy: -334.680 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.501 local terms energy: -126.823466 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -489.107277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.107277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107277 (E_RNA) where: Base-Base interactions energy: -344.804 where: short stacking energy: -132.028 Base-Backbone interact. energy: -0.295 local terms energy: -144.007674 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -23.882 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -378.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047819 (E_RNA) where: Base-Base interactions energy: -255.236 where: short stacking energy: -103.099 Base-Backbone interact. energy: 4.674 local terms energy: -127.485905 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -149.495050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.495050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.495050 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -54.234 Base-Backbone interact. energy: 0.007 local terms energy: -81.741846 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -10.662 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -123.448092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.448092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.448092 (E_RNA) where: Base-Base interactions energy: -58.561 where: short stacking energy: -35.442 Base-Backbone interact. energy: 2.799 local terms energy: -67.686391 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -2.798 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -556.739919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739919 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.003 local terms energy: -163.262670 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.201 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -539.298516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.298516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.298516 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.002 local terms energy: -158.972930 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -532.423558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.423558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423558 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.006 local terms energy: -151.104073 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -521.361035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.361035 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.004 local terms energy: -152.152036 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -513.621710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621710 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.030 local terms energy: -156.697745 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -44.054 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -501.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.268884 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.240 local terms energy: -141.815363 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.279 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -441.539667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.539667 (E_RNA) where: Base-Base interactions energy: -315.897 where: short stacking energy: -120.162 Base-Backbone interact. energy: 3.213 local terms energy: -129.403117 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -379.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162122 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.081 local terms energy: -122.494954 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -148.025507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.025507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.025507 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -37.525 Base-Backbone interact. energy: 0.215 local terms energy: -101.233272 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -125.668772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.668772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.668772 (E_RNA) where: Base-Base interactions energy: -40.446 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.487 local terms energy: -84.735779 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -551.891876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891876 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.000 local terms energy: -164.131619 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -546.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.093086 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.061 local terms energy: -165.720892 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -528.391754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.391754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.391754 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.017 local terms energy: -156.895426 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -527.260771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260771 (E_RNA) where: Base-Base interactions energy: -370.745 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.282 local terms energy: -156.233996 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.339 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -512.300808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.300808 (E_RNA) where: Base-Base interactions energy: -364.891 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.048 local terms energy: -147.361639 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.100 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -514.611969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.611969 (E_RNA) where: Base-Base interactions energy: -362.876 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.165 local terms energy: -151.571076 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.172 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -459.401927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.401927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401927 (E_RNA) where: Base-Base interactions energy: -328.330 where: short stacking energy: -122.212 Base-Backbone interact. energy: -1.280 local terms energy: -129.792000 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.865 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -352.232081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.232081 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.507 local terms energy: -101.377453 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -160.898234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.898234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.898234 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -55.188 Base-Backbone interact. energy: -2.736 local terms energy: -104.008430 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -144.726673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.726673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.726673 (E_RNA) where: Base-Base interactions energy: -67.925 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.325 local terms energy: -76.476507 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -548.751415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751415 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.002 local terms energy: -164.654685 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.499 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -532.161745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161745 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.328 local terms energy: -162.089994 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -525.015640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.015640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.015640 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.291 local terms energy: -156.116611 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -25.972 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -528.102907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102907 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -154.472 Base-Backbone interact. energy: 0.258 local terms energy: -154.827868 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.262 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -510.365166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.365166 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.195 local terms energy: -150.611209 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.072 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: 401 Temperature: 1.150000 Total energy: -511.950259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950259 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.014 local terms energy: -155.699673 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -460.037182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.037182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.037182 (E_RNA) where: Base-Base interactions energy: -329.744 where: short stacking energy: -131.883 Base-Backbone interact. energy: 3.060 local terms energy: -133.354145 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -375.977013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.977013 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -103.092 Base-Backbone interact. energy: -2.285 local terms energy: -117.742704 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -25.351 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -134.706418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.706418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.706418 (E_RNA) where: Base-Base interactions energy: -49.195 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.539 local terms energy: -84.972485 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -116.628862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.628862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.628862 (E_RNA) where: Base-Base interactions energy: -22.312 where: short stacking energy: -19.309 Base-Backbone interact. energy: 0.007 local terms energy: -94.323235 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: 10.055 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -555.921527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921527 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.047 local terms energy: -170.375560 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.045 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -538.624900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624900 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.000 local terms energy: -161.072718 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -528.538512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.538512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.538512 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -149.235 Base-Backbone interact. energy: 0.112 local terms energy: -160.898083 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.548 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -513.480027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.480027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480027 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.010 local terms energy: -147.783696 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -516.870253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.870253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.870253 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.175 local terms energy: -144.036683 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -505.584782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.584782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.584782 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.397 local terms energy: -138.894211 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -44.976 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -459.064523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.064523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.064523 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.217 local terms energy: -137.021212 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.283 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -371.475155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.475155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.475155 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.414 local terms energy: -115.589914 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -31.582 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -134.082325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.082325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.082325 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -31.318 Base-Backbone interact. energy: -1.206 local terms energy: -91.425358 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -111.257874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.257874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.257874 (E_RNA) where: Base-Base interactions energy: -36.598 where: short stacking energy: -33.357 Base-Backbone interact. energy: 4.887 local terms energy: -80.580203 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -554.590015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590015 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -163.770412 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.496 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -543.594357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594357 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.014 local terms energy: -163.646738 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.669 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -532.330899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330899 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.079 local terms energy: -161.163304 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.400 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -507.910288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.910288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.910288 (E_RNA) where: Base-Base interactions energy: -357.565 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.001 local terms energy: -153.844895 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -522.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944610 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.007 local terms energy: -147.479092 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.906 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: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -508.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389389 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.009 local terms energy: -141.578023 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -23.053 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -449.226853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.226853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.226853 (E_RNA) where: Base-Base interactions energy: -310.758 where: short stacking energy: -116.344 Base-Backbone interact. energy: 0.696 local terms energy: -139.164620 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -351.359188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359188 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.192 local terms energy: -130.465838 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -136.765196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.765196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.765196 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.713 local terms energy: -83.820826 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -109.146782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.146782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.146782 (E_RNA) where: Base-Base interactions energy: -24.718 where: short stacking energy: -24.103 Base-Backbone interact. energy: -0.493 local terms energy: -83.935604 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: 5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -539.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541235 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.282 local terms energy: -165.496370 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.358 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -541.963014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963014 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.000 local terms energy: -164.255166 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -525.410270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.410270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.410270 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.000 local terms energy: -150.490241 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -527.021704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.021704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.021704 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.162 local terms energy: -149.992297 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.933 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -526.614274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.614274 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.003 local terms energy: -151.843005 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.111 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -498.915843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.915843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915843 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.025 local terms energy: -139.603442 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -467.227154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.227154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.227154 (E_RNA) where: Base-Base interactions energy: -339.419 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.514 local terms energy: -127.293953 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -361.828047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828047 (E_RNA) where: Base-Base interactions energy: -244.366 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.168 local terms energy: -117.293948 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -31.600 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -134.526139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.526139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.526139 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -29.642 Base-Backbone interact. energy: 2.246 local terms energy: -95.231143 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -123.525853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.525853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.525853 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -25.455 Base-Backbone interact. energy: 0.009 local terms energy: -73.762222 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: 5.597 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -538.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041487 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.015 local terms energy: -155.357176 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -535.244214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.244214 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.001 local terms energy: -152.227031 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.150 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -502.975679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975679 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -145.507 Base-Backbone interact. energy: -0.000 local terms energy: -139.971818 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -525.516740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516740 (E_RNA) where: Base-Base interactions energy: -368.615 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.575 local terms energy: -156.326498 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -516.069304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.069304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069304 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.174 local terms energy: -148.727093 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -487.051948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.051948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.051948 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.070 local terms energy: -141.807766 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.824 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -449.179530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.179530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179530 (E_RNA) where: Base-Base interactions energy: -311.906 where: short stacking energy: -111.920 Base-Backbone interact. energy: 0.520 local terms energy: -137.793046 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -388.771500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771500 (E_RNA) where: Base-Base interactions energy: -258.805 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.228 local terms energy: -129.738075 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -25.287 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -124.349834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.349834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.349834 (E_RNA) where: Base-Base interactions energy: -44.629 where: short stacking energy: -39.451 Base-Backbone interact. energy: -0.713 local terms energy: -79.007169 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -136.197231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.197231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.197231 (E_RNA) where: Base-Base interactions energy: -57.332 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.250 local terms energy: -78.615235 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -0.494 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -543.111027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.111027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.111027 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.007 local terms energy: -153.823757 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -538.218346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.218346 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.009 local terms energy: -161.770709 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.677 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -542.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641130 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.001 local terms energy: -171.962432 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -46.737 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: 406 Temperature: 1.050000 Total energy: -521.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354450 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.001 local terms energy: -154.630229 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -514.224951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.224951 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -143.593 Base-Backbone interact. energy: 0.314 local terms energy: -138.755675 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.026 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: 406 Temperature: 1.150000 Total energy: -492.197250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.197250 (E_RNA) where: Base-Base interactions energy: -362.221 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.166 local terms energy: -130.444639 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -462.445532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.445532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.445532 (E_RNA) where: Base-Base interactions energy: -331.465 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.094 local terms energy: -130.886811 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -399.327899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.327899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.327899 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.008 local terms energy: -124.900703 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -136.001250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.001250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.001250 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -45.346 Base-Backbone interact. energy: -0.442 local terms energy: -89.805318 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -1.619 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: 406 Temperature: 1.350000 Total energy: -134.704323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.704323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.704323 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -51.683 Base-Backbone interact. energy: -0.237 local terms energy: -82.784185 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -3.505 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -546.566722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.566722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566722 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.022 local terms energy: -162.418273 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.987 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -534.064190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.064190 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.067 local terms energy: -158.038826 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.756 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -530.665698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.665698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665698 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.002 local terms energy: -157.763044 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -515.216301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.216301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216301 (E_RNA) where: Base-Base interactions energy: -367.008 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.244 local terms energy: -147.964301 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -517.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894917 (E_RNA) where: Base-Base interactions energy: -361.296 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.001 local terms energy: -156.598121 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -462.864660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.864660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.864660 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -131.542 Base-Backbone interact. energy: 0.303 local terms energy: -126.961052 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -13.364 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -503.789937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.789937 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.001 local terms energy: -148.073792 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -43.688 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -392.500811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.500811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.500811 (E_RNA) where: Base-Base interactions energy: -268.822 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.379 local terms energy: -123.299821 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -130.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.473014 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.215 local terms energy: -82.975243 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -4.230 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -120.199633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.199633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.199633 (E_RNA) where: Base-Base interactions energy: -45.740 where: short stacking energy: -35.201 Base-Backbone interact. energy: 2.592 local terms energy: -77.051227 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -538.214544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.214544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.214544 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.012 local terms energy: -154.821304 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -51.408 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -542.134135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134135 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -163.235823 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -502.014113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.014113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.014113 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.003 local terms energy: -150.872047 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -44.425 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -527.824870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824870 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.007 local terms energy: -150.580141 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.469 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: 408 Temperature: 1.100000 Total energy: -518.464210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.464210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464210 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.118 local terms energy: -158.068862 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -50.777 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -442.712153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.712153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.712153 (E_RNA) where: Base-Base interactions energy: -312.423 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.102 local terms energy: -130.187659 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -37.443 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -485.834435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.834435 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -123.873 Base-Backbone interact. energy: 0.960 local terms energy: -141.893859 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.950 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: 408 Temperature: 1.250000 Total energy: -395.763042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763042 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.400 local terms energy: -138.311672 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -127.108554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.108554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.108554 (E_RNA) where: Base-Base interactions energy: -43.784 where: short stacking energy: -36.864 Base-Backbone interact. energy: 0.879 local terms energy: -84.205921 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -136.614193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.614193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.614193 (E_RNA) where: Base-Base interactions energy: -57.001 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.844 local terms energy: -78.768844 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 0.389 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -541.484445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484445 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.004 local terms energy: -156.008033 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.821 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -523.313651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.313651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.313651 (E_RNA) where: Base-Base interactions energy: -374.099 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.017 local terms energy: -149.197931 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -538.993288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993288 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.004 local terms energy: -152.144885 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -517.834666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.834666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.834666 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.676706 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.230 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: 409 Temperature: 1.100000 Total energy: -506.462231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.462231 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.102 local terms energy: -139.257044 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -504.953707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.953707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953707 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.009 local terms energy: -145.605038 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -446.575396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.575396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.575396 (E_RNA) where: Base-Base interactions energy: -318.202 where: short stacking energy: -120.908 Base-Backbone interact. energy: 1.388 local terms energy: -129.761371 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -400.604609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.604609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.604609 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.271 local terms energy: -134.307920 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -131.416869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.416869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.416869 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -37.128 Base-Backbone interact. energy: 0.331 local terms energy: -89.614193 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -12.293 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -139.312285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.312285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.312285 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.406 local terms energy: -88.663786 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -6.123 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -536.668259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.668259 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.019 local terms energy: -160.273002 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.765 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -542.567621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.567621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567621 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.001 local terms energy: -158.414239 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -536.105790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.105790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105790 (E_RNA) where: Base-Base interactions energy: -366.814 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.012 local terms energy: -169.279292 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.321 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: 410 Temperature: 1.050000 Total energy: -526.281309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.281309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.281309 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.003 local terms energy: -150.995026 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.815 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -502.438072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.438072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.438072 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.006 local terms energy: -145.902465 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -498.802330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.802330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.802330 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.177 local terms energy: -144.831936 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -423.406756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.406756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.406756 (E_RNA) where: Base-Base interactions energy: -288.383 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.201 local terms energy: -134.823101 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -37.648 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -390.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.778967 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.263 local terms energy: -119.418291 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -143.851298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.851298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.851298 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -56.520 Base-Backbone interact. energy: -1.231 local terms energy: -80.719942 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -5.616 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -123.963319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.963319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.963319 (E_RNA) where: Base-Base interactions energy: -45.766 where: short stacking energy: -36.130 Base-Backbone interact. energy: 4.075 local terms energy: -82.272743 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -2.066 tors. eta vs tors. theta energy: -7.241 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -539.738045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738045 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.011 local terms energy: -145.561812 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.525 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -542.882645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.882645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882645 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.151 local terms energy: -161.093921 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.876 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -523.132520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132520 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.019 local terms energy: -150.036982 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.992 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -523.799877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.799877 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.014 local terms energy: -149.353685 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -515.140819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140819 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.205 local terms energy: -152.278227 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -500.607201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.607201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607201 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.010 local terms energy: -137.452621 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -439.975311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.975311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.975311 (E_RNA) where: Base-Base interactions energy: -310.546 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.015 local terms energy: -130.210988 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -385.470890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.470890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470890 (E_RNA) where: Base-Base interactions energy: -253.733 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.121 local terms energy: -131.616913 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -123.351155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.351155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.351155 (E_RNA) where: Base-Base interactions energy: -46.330 where: short stacking energy: -44.508 Base-Backbone interact. energy: -0.375 local terms energy: -76.645868 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 3.844 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -122.496502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.496502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.496502 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.566 local terms energy: -84.987497 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -549.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665183 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.009 local terms energy: -162.771745 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.603 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -527.768780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.768780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.768780 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.010 local terms energy: -150.304310 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -522.403243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.403243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403243 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.013 local terms energy: -146.954060 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -523.883466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883466 (E_RNA) where: Base-Base interactions energy: -368.089 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.158 local terms energy: -155.636026 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.757 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -519.129724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.129724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129724 (E_RNA) where: Base-Base interactions energy: -369.711 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.020 local terms energy: -149.399013 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.491 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -512.014279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.014279 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.012 local terms energy: -149.988372 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -451.128731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.128731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128731 (E_RNA) where: Base-Base interactions energy: -318.600 where: short stacking energy: -119.252 Base-Backbone interact. energy: 0.794 local terms energy: -133.323505 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -390.998755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998755 (E_RNA) where: Base-Base interactions energy: -271.094 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.076 local terms energy: -120.943704 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -171.434138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.434138 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.293 local terms energy: -99.639659 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -13.996 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -139.627023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.627023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.627023 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.802 local terms energy: -85.431214 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -549.681403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681403 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.003 local terms energy: -163.475145 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.470 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -539.153368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.153368 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.060 local terms energy: -160.551526 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.941 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: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -525.547598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.547598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.547598 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.033 local terms energy: -158.124282 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -528.046976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046976 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.003 local terms energy: -159.566121 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -511.410934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.410934 (E_RNA) where: Base-Base interactions energy: -356.622 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.005 local terms energy: -154.784316 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.668 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: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -510.362972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.362972 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -135.391 Base-Backbone interact. energy: 1.488 local terms energy: -153.959288 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -45.116 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -434.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.264527 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -121.785 Base-Backbone interact. energy: -1.014 local terms energy: -131.187051 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -383.045321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.045321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.045321 (E_RNA) where: Base-Base interactions energy: -257.587 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.082 local terms energy: -125.922917 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -155.073976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.073976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.073976 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -46.693 Base-Backbone interact. energy: 1.121 local terms energy: -88.288963 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -125.443000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.443000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.443000 (E_RNA) where: Base-Base interactions energy: -31.884 where: short stacking energy: -22.365 Base-Backbone interact. energy: 0.208 local terms energy: -93.767630 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: 0.388 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -546.088744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088744 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.001 local terms energy: -160.335928 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -537.273951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273951 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.215 local terms energy: -154.394308 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -523.051474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.051474 (E_RNA) where: Base-Base interactions energy: -373.425 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.873 local terms energy: -148.753685 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -531.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180393 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.350 local terms energy: -156.737759 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -510.080383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.080383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.080383 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.022 local terms energy: -156.497148 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.200 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: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -498.492781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.492781 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -144.294 Base-Backbone interact. energy: 0.084 local terms energy: -137.028832 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -426.183058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.183058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.183058 (E_RNA) where: Base-Base interactions energy: -284.591 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.142 local terms energy: -142.156644 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -430.163118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.163118 (E_RNA) where: Base-Base interactions energy: -307.429 where: short stacking energy: -119.813 Base-Backbone interact. energy: 0.091 local terms energy: -124.827292 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -122.930371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.930371 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -26.254 Base-Backbone interact. energy: 4.052 local terms energy: -87.291728 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: 3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -127.447233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.447233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.447233 (E_RNA) where: Base-Base interactions energy: -48.449 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.342 local terms energy: -78.656123 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -544.300488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300488 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.001 local terms energy: -161.393347 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -543.018746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018746 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.003 local terms energy: -160.319696 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -528.309180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309180 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.030 local terms energy: -155.202660 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.094 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -524.818998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.818998 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -148.590 Base-Backbone interact. energy: 0.019 local terms energy: -162.469079 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -516.808475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.808475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.808475 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.005 local terms energy: -156.557369 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -508.854492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854492 (E_RNA) where: Base-Base interactions energy: -375.824 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.005 local terms energy: -133.204482 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.760 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: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -424.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.029396 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.325 local terms energy: -144.363615 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -407.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.577869 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.629 local terms energy: -133.312794 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -28.347 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -138.525463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.525463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.525463 (E_RNA) where: Base-Base interactions energy: -54.620 where: short stacking energy: -32.211 Base-Backbone interact. energy: 0.063 local terms energy: -83.968276 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -129.507254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.507254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.507254 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -31.233 Base-Backbone interact. energy: -0.403 local terms energy: -88.430544 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: 6.595 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -552.671205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671205 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.001 local terms energy: -161.798332 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.355 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -544.959928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959928 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.001 local terms energy: -165.902268 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -534.062945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.062945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062945 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.123 local terms energy: -151.315362 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -524.686541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.686541 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.002 local terms energy: -156.049850 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.091 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -511.627004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627004 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.002 local terms energy: -151.402843 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.255 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: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -499.783309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.783309 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.002 local terms energy: -151.251905 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -424.489806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.489806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.489806 (E_RNA) where: Base-Base interactions energy: -297.831 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.355 local terms energy: -126.303895 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -412.163190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.163190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.163190 (E_RNA) where: Base-Base interactions energy: -287.588 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.182 local terms energy: -124.393129 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -15.427 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -137.950884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.950884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.950884 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -36.516 Base-Backbone interact. energy: -1.135 local terms energy: -78.293120 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: 5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -126.877043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.877043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.877043 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -40.967 Base-Backbone interact. energy: 1.868 local terms energy: -70.697893 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: 5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -556.415857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415857 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.001 local terms energy: -163.310369 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -535.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734919 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.020 local terms energy: -157.073129 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -522.801231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801231 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.006 local terms energy: -153.756757 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.280 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -523.583251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583251 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.001 local terms energy: -145.801455 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -512.099009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099009 (E_RNA) where: Base-Base interactions energy: -357.143 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.016 local terms energy: -154.939942 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -478.504917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.504917 (E_RNA) where: Base-Base interactions energy: -342.689 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.114 local terms energy: -135.702689 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -402.767726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.767726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.767726 (E_RNA) where: Base-Base interactions energy: -279.798 where: short stacking energy: -107.960 Base-Backbone interact. energy: 1.934 local terms energy: -125.099355 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -391.732648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732648 (E_RNA) where: Base-Base interactions energy: -271.372 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.072 local terms energy: -120.288663 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -123.330944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.330944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.330944 (E_RNA) where: Base-Base interactions energy: -34.263 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.579 local terms energy: -89.089690 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -115.184438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.184438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.184438 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.374 local terms energy: -80.376328 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: 4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -541.203522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.203522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203522 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.158 local terms energy: -167.174216 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -546.268350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.268350 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.953362 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -531.021010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021010 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.002 local terms energy: -157.323622 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -518.590529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.590529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.590529 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -143.511 Base-Backbone interact. energy: 0.346 local terms energy: -151.732749 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.917 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -516.676577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.676577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676577 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.102 local terms energy: -150.860561 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -19.938 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -505.850552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850552 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.003 local terms energy: -144.837701 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -407.115222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.115222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.115222 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.078 local terms energy: -121.195878 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -396.284928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.284928 (E_RNA) where: Base-Base interactions energy: -278.701 where: short stacking energy: -106.942 Base-Backbone interact. energy: 0.394 local terms energy: -117.978790 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -131.291849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.291849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.291849 (E_RNA) where: Base-Base interactions energy: -53.031 where: short stacking energy: -34.291 Base-Backbone interact. energy: -1.325 local terms energy: -76.936351 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -135.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.582122 (E_RNA) where: Base-Base interactions energy: -51.065 where: short stacking energy: -33.482 Base-Backbone interact. energy: -1.483 local terms energy: -83.033976 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -0.863 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -547.497252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497252 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.001 local terms energy: -165.708265 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -539.716315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716315 (E_RNA) where: Base-Base interactions energy: -378.324 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.002 local terms energy: -161.531893 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -531.718470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718470 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.647 local terms energy: -146.407481 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.851 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -535.829682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829682 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.001 local terms energy: -151.764558 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.389 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -504.946198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946198 (E_RNA) where: Base-Base interactions energy: -362.597 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.010 local terms energy: -142.339913 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -502.463456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463456 (E_RNA) where: Base-Base interactions energy: -361.662 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.143 local terms energy: -140.658370 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -403.749223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.749223 (E_RNA) where: Base-Base interactions energy: -270.525 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.007 local terms energy: -133.217515 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.662 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -414.563700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.563700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.563700 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.380 local terms energy: -110.502895 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -128.522243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.522243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.522243 (E_RNA) where: Base-Base interactions energy: -58.986 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.193 local terms energy: -69.343584 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -119.471183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.471183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.471183 (E_RNA) where: Base-Base interactions energy: -49.133 where: short stacking energy: -38.458 Base-Backbone interact. energy: 2.250 local terms energy: -72.588107 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -549.431408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.431408 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.012 local terms energy: -158.752639 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -544.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411574 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -153.939 Base-Backbone interact. energy: 1.546 local terms energy: -163.540023 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -532.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113007 (E_RNA) where: Base-Base interactions energy: -377.773 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.339844 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.263 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -518.829730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.829730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829730 (E_RNA) where: Base-Base interactions energy: -366.282 where: short stacking energy: -146.269 Base-Backbone interact. energy: 0.274 local terms energy: -152.821995 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -501.790715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.790715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790715 (E_RNA) where: Base-Base interactions energy: -352.393 where: short stacking energy: -136.386 Base-Backbone interact. energy: 0.950 local terms energy: -150.524166 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -25.383 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -511.966060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.966060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.966060 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.020 local terms energy: -149.625843 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.685 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -431.342536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.342536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.342536 (E_RNA) where: Base-Base interactions energy: -308.023 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.635 local terms energy: -122.684194 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -366.716404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.716404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.716404 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -99.544 Base-Backbone interact. energy: -1.321 local terms energy: -118.252622 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -139.632107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.632107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.632107 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -45.934 Base-Backbone interact. energy: -1.419 local terms energy: -92.278895 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -133.259335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.259335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.259335 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.330 local terms energy: -72.647298 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: 5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -540.036019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036019 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.183771 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -26.518 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: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -544.606460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606460 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.281 local terms energy: -163.041532 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -528.742401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742401 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.066 local terms energy: -152.660119 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -523.556756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.556756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556756 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -144.528 Base-Backbone interact. energy: -0.005 local terms energy: -157.852290 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -49.410 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -510.088965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088965 (E_RNA) where: Base-Base interactions energy: -366.643 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.001 local terms energy: -143.444954 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -518.856797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.856797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856797 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.002 local terms energy: -146.576134 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.390 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -426.655210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.655210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.655210 (E_RNA) where: Base-Base interactions energy: -300.452 where: short stacking energy: -110.727 Base-Backbone interact. energy: 2.508 local terms energy: -128.710818 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -359.314997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.314997 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.094 local terms energy: -118.173035 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -31.284 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -126.590139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.590139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.590139 (E_RNA) where: Base-Base interactions energy: -43.873 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.634 local terms energy: -82.083437 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: 1.209 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -122.884059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.884059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.884059 (E_RNA) where: Base-Base interactions energy: -47.458 where: short stacking energy: -42.737 Base-Backbone interact. energy: 2.373 local terms energy: -77.798697 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -547.461423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461423 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.003 local terms energy: -159.859986 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -538.406569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406569 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.272 local terms energy: -153.155752 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -528.028630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028630 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.280 local terms energy: -163.208593 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -538.994405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.994405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994405 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.041 local terms energy: -159.142115 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -51.799 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -521.228330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.228330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228330 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.004 local terms energy: -159.312401 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.399 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: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -522.319068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.319068 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.008 local terms energy: -147.911157 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -415.628817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.628817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.628817 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.965 local terms energy: -124.401883 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -364.800883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800883 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -103.560 Base-Backbone interact. energy: 1.061 local terms energy: -122.828346 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -138.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.632226 (E_RNA) where: Base-Base interactions energy: -38.677 where: short stacking energy: -22.346 Base-Backbone interact. energy: -0.153 local terms energy: -99.802397 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -115.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.481506 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -43.920 Base-Backbone interact. energy: -0.095 local terms energy: -71.949659 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.517 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: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -544.609224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609224 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.081 local terms energy: -160.097551 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.084 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: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -540.227929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227929 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.002 local terms energy: -164.366042 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -534.282212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282212 (E_RNA) where: Base-Base interactions energy: -385.895 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.004 local terms energy: -151.337068 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -18.112 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: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -524.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.841018 (E_RNA) where: Base-Base interactions energy: -367.576 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.009 local terms energy: -160.651515 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -522.443755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.443755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443755 (E_RNA) where: Base-Base interactions energy: -373.626 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.004 local terms energy: -148.813742 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.946 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -512.748711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.748711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.748711 (E_RNA) where: Base-Base interactions energy: -366.993 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.001 local terms energy: -145.754848 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.608 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -419.095552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.095552 (E_RNA) where: Base-Base interactions energy: -288.218 where: short stacking energy: -112.525 Base-Backbone interact. energy: -0.002 local terms energy: -131.504428 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.933 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: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -363.881728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.881728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.881728 (E_RNA) where: Base-Base interactions energy: -243.727 where: short stacking energy: -101.374 Base-Backbone interact. energy: 0.078 local terms energy: -120.252612 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -140.900829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.900829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.900829 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -44.571 Base-Backbone interact. energy: -0.398 local terms energy: -94.748391 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -19.247 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -126.236084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.236084 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -18.981 Base-Backbone interact. energy: -0.357 local terms energy: -86.128743 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 2.233 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -533.948472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.948472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.948472 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -158.961140 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -536.638086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.638086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.638086 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.430222 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.434 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -539.725704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725704 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.002 local terms energy: -161.796246 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.258 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: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -514.383069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.383069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.383069 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.510 local terms energy: -145.836873 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.813 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -511.746547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.746547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.746547 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.012 local terms energy: -150.031500 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -491.964158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.964158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.964158 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -133.902 Base-Backbone interact. energy: 2.060 local terms energy: -145.817721 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -426.881370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.881370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.881370 (E_RNA) where: Base-Base interactions energy: -296.886 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.040 local terms energy: -131.690326 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -380.126959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.126959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.126959 (E_RNA) where: Base-Base interactions energy: -263.327 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.115 local terms energy: -116.685378 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -136.795239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.795239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.795239 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -27.645 Base-Backbone interact. energy: 2.854 local terms energy: -89.636804 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -121.258335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.258335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.258335 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -38.608 Base-Backbone interact. energy: -1.033 local terms energy: -73.166945 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: 2.917 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -532.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.391000 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.014 local terms energy: -156.023412 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.766 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -541.727156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727156 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.004 local terms energy: -165.360440 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.802 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -514.864516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864516 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.004 local terms energy: -143.366135 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -523.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171799 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.052 local terms energy: -151.826976 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -511.191422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191422 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.003 local terms energy: -138.303501 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -505.864602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.864602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.864602 (E_RNA) where: Base-Base interactions energy: -352.257 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.032 local terms energy: -154.364056 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -411.249009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.249009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.249009 (E_RNA) where: Base-Base interactions energy: -289.790 where: short stacking energy: -119.913 Base-Backbone interact. energy: 0.224 local terms energy: -121.682268 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -437.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.894065 (E_RNA) where: Base-Base interactions energy: -309.540 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.040 local terms energy: -128.313763 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -41.933 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -130.765947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.765947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.765947 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -35.645 Base-Backbone interact. energy: -1.817 local terms energy: -71.239969 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: 8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -123.357608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.357608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.357608 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -28.989 Base-Backbone interact. energy: -2.288 local terms energy: -67.143072 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -554.314519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.314519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314519 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.300980 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -521.493324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.493324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493324 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.584 local terms energy: -157.388586 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -530.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146734 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.004 local terms energy: -158.854923 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -516.326479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326479 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.040 local terms energy: -148.151681 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -514.058384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058384 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.001 local terms energy: -159.553054 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -508.263014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263014 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.006 local terms energy: -142.758532 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.649 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -450.033656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.033656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.033656 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.011 local terms energy: -132.040917 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -413.104078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.104078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.104078 (E_RNA) where: Base-Base interactions energy: -292.160 where: short stacking energy: -113.708 Base-Backbone interact. energy: -1.213 local terms energy: -120.500965 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -152.879943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.879943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.879943 (E_RNA) where: Base-Base interactions energy: -77.861 where: short stacking energy: -42.212 Base-Backbone interact. energy: -0.843 local terms energy: -74.175904 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -5.455 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -123.078232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.078232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.078232 (E_RNA) where: Base-Base interactions energy: -42.534 where: short stacking energy: -28.347 Base-Backbone interact. energy: 2.183 local terms energy: -82.726754 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -551.000719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000719 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -167.238087 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.430 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -529.446761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.446761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446761 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.157 local terms energy: -157.443775 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -525.208449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208449 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.421 local terms energy: -154.161388 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -511.749531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.749531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749531 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.492 local terms energy: -139.030183 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -517.532112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.532112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.532112 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -141.343832 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.031 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: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -497.526245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.526245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.526245 (E_RNA) where: Base-Base interactions energy: -351.351 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.133 local terms energy: -146.042927 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -22.356 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -463.715108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.715108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.715108 (E_RNA) where: Base-Base interactions energy: -322.942 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.841 local terms energy: -139.932360 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -385.842274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.842274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.842274 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.053 local terms energy: -113.364825 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -124.602610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.602610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.602610 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.503 local terms energy: -82.005618 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -149.784591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.784591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.784591 (E_RNA) where: Base-Base interactions energy: -64.142 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.476 local terms energy: -85.166750 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -541.878116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878116 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.312 local terms energy: -158.337502 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.295 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -541.084429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.084429 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.279 local terms energy: -162.879682 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.608 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -522.741336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.741336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741336 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.554 local terms energy: -155.756685 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.197 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -517.739140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739140 (E_RNA) where: Base-Base interactions energy: -364.956 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.005 local terms energy: -152.778516 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -46.994 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -514.492190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492190 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.005 local terms energy: -152.662575 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.982 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -489.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.341863 (E_RNA) where: Base-Base interactions energy: -339.581 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.395 local terms energy: -149.365704 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.453 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -465.328964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.328964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.328964 (E_RNA) where: Base-Base interactions energy: -339.013 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.002 local terms energy: -126.313545 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -390.774393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774393 (E_RNA) where: Base-Base interactions energy: -268.239 where: short stacking energy: -107.950 Base-Backbone interact. energy: 1.620 local terms energy: -124.468822 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -138.845431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.845431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.845431 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -28.866 Base-Backbone interact. energy: 0.340 local terms energy: -84.981077 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -125.007413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.007413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.007413 (E_RNA) where: Base-Base interactions energy: -25.086 where: short stacking energy: -25.088 Base-Backbone interact. energy: 0.604 local terms energy: -101.653894 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.138 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: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -552.930170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930170 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.002 local terms energy: -165.664112 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.889 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -535.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675002 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.009 local terms energy: -160.288482 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.043 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -531.011016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.011016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.011016 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.002 local terms energy: -148.474812 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.960 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -520.737601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.737601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737601 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.002 local terms energy: -154.090492 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -515.605145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.605145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.605145 (E_RNA) where: Base-Base interactions energy: -363.223 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.007 local terms energy: -152.375276 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -51.917 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -502.510465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.510465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510465 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.010 local terms energy: -149.909035 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -492.013213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.013213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013213 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.003 local terms energy: -136.156239 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.498 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: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -427.180393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.180393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.180393 (E_RNA) where: Base-Base interactions energy: -290.114 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.470 local terms energy: -136.595489 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.812 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -137.804613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.804613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.804613 (E_RNA) where: Base-Base interactions energy: -46.508 where: short stacking energy: -42.699 Base-Backbone interact. energy: 0.532 local terms energy: -91.828659 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -114.458580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458580 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -32.825 Base-Backbone interact. energy: 2.222 local terms energy: -71.761474 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -5.319 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: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -541.784753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784753 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.006 local terms energy: -162.259778 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.454 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -537.387279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.387279 (E_RNA) where: Base-Base interactions energy: -377.469 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.003 local terms energy: -159.914838 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.505 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -533.505888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505888 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.001 local terms energy: -163.007879 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -509.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799065 (E_RNA) where: Base-Base interactions energy: -354.548 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.250268 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -516.384445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384445 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.015 local terms energy: -148.191417 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -505.304659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304659 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.015 local terms energy: -152.565995 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -25.483 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: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -497.888271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.888271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.888271 (E_RNA) where: Base-Base interactions energy: -349.932 where: short stacking energy: -133.096 Base-Backbone interact. energy: 0.298 local terms energy: -148.254098 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.209 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -398.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.742862 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -112.256 Base-Backbone interact. energy: -0.703 local terms energy: -118.993895 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -158.106654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.106654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.106654 (E_RNA) where: Base-Base interactions energy: -64.966 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.364 local terms energy: -92.776488 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -111.966247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.966247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.966247 (E_RNA) where: Base-Base interactions energy: -29.262 where: short stacking energy: -23.929 Base-Backbone interact. energy: -0.595 local terms energy: -82.109348 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: 7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -542.093649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093649 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.001 local terms energy: -154.860940 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -19.346 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: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -540.158677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.158677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158677 (E_RNA) where: Base-Base interactions energy: -384.603 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.001 local terms energy: -155.554205 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -530.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.125427 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.005 local terms energy: -155.261932 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -524.431442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.431442 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.003 local terms energy: -155.039051 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -509.886037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.886037 (E_RNA) where: Base-Base interactions energy: -359.185 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.090 local terms energy: -150.610582 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.841 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -520.112944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.112944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112944 (E_RNA) where: Base-Base interactions energy: -364.524 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.006 local terms energy: -155.582570 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.374 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -498.323962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.323962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.323962 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.003 local terms energy: -147.533912 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -393.863751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.863751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.863751 (E_RNA) where: Base-Base interactions energy: -283.842 where: short stacking energy: -100.661 Base-Backbone interact. energy: -1.168 local terms energy: -108.853227 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.137 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -124.405776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.405776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.405776 (E_RNA) where: Base-Base interactions energy: -56.317 where: short stacking energy: -47.067 Base-Backbone interact. energy: -0.651 local terms energy: -68.794285 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -124.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.047439 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -33.735 Base-Backbone interact. energy: -1.616 local terms energy: -80.385629 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: 2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -550.466936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466936 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.004 local terms energy: -164.267920 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -537.523101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523101 (E_RNA) where: Base-Base interactions energy: -379.844 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.001 local terms energy: -157.776155 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -523.706741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.706741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.706741 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -142.509 Base-Backbone interact. energy: -0.530 local terms energy: -152.163019 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -526.383098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.383098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.383098 (E_RNA) where: Base-Base interactions energy: -366.296 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.158387 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -522.241842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.241842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241842 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.044 local terms energy: -157.048609 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.409 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -501.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.867693 (E_RNA) where: Base-Base interactions energy: -364.471 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.011 local terms energy: -137.385741 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.798 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -504.540473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540473 (E_RNA) where: Base-Base interactions energy: -361.267 where: short stacking energy: -142.892 Base-Backbone interact. energy: 0.289 local terms energy: -143.563182 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.198 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -384.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.644829 (E_RNA) where: Base-Base interactions energy: -263.706 where: short stacking energy: -99.616 Base-Backbone interact. energy: -0.190 local terms energy: -120.748388 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -160.951819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.951819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.951819 (E_RNA) where: Base-Base interactions energy: -89.172 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.722 local terms energy: -71.057244 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: 4.623 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: 432 Temperature: 1.350000 Total energy: -129.737046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.737046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.737046 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.345 local terms energy: -86.895985 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -553.967355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967355 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -159.983973 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -542.346128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.346128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346128 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.010 local terms energy: -160.537403 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.200 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -527.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.484254 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.001 local terms energy: -158.617010 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.844 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -524.483336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483336 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.002 local terms energy: -153.939283 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -508.901379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901379 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.053 local terms energy: -139.612082 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -26.566 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -506.399936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399936 (E_RNA) where: Base-Base interactions energy: -354.178 where: short stacking energy: -136.582 Base-Backbone interact. energy: -1.169 local terms energy: -154.072688 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.867 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: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -498.525467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.525467 (E_RNA) where: Base-Base interactions energy: -353.376 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.001 local terms energy: -145.187353 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.939 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: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -398.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.111138 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.449 local terms energy: -103.580999 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -216.593562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.593562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.593562 (E_RNA) where: Base-Base interactions energy: -136.075 where: short stacking energy: -63.837 Base-Backbone interact. energy: 0.624 local terms energy: -82.066392 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -127.393260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.393260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.393260 (E_RNA) where: Base-Base interactions energy: -41.345 where: short stacking energy: -24.682 Base-Backbone interact. energy: 0.030 local terms energy: -86.078521 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -2.699 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -551.699195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699195 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.003 local terms energy: -164.197121 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -534.088100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.088100 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.072 local terms energy: -160.870825 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -48.221 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: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -524.298051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.298051 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.546511 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.873 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -519.225549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225549 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.244 local terms energy: -156.581760 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -21.008 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -509.261541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261541 (E_RNA) where: Base-Base interactions energy: -362.872 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.002 local terms energy: -146.388353 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -505.259758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.259758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259758 (E_RNA) where: Base-Base interactions energy: -362.025 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.007 local terms energy: -143.226960 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -49.050 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -507.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.222690 (E_RNA) where: Base-Base interactions energy: -356.450 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.013 local terms energy: -150.760209 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.552 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -432.598642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.598642 (E_RNA) where: Base-Base interactions energy: -305.053 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.200 local terms energy: -129.017375 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -143.402833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.402833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.402833 (E_RNA) where: Base-Base interactions energy: -50.377 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.503 local terms energy: -92.522800 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -128.666121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.666121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.666121 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -37.979 Base-Backbone interact. energy: 0.368 local terms energy: -86.230501 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -551.340826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.340826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340826 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.001 local terms energy: -163.432855 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.764 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: 435 Temperature: 0.950000 Total energy: -533.836152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836152 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.010 local terms energy: -152.279836 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -27.126 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -535.072067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.072067 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.006 local terms energy: -156.628563 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.035 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -521.986375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.986375 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.011 local terms energy: -156.061022 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -508.786832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.786832 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.001 local terms energy: -146.743067 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -509.175331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.175331 (E_RNA) where: Base-Base interactions energy: -361.617 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.002 local terms energy: -147.555925 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -43.751 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -495.163895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.163895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.163895 (E_RNA) where: Base-Base interactions energy: -351.549 where: short stacking energy: -140.033 Base-Backbone interact. energy: -0.285 local terms energy: -143.329762 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -407.295717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.295717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.295717 (E_RNA) where: Base-Base interactions energy: -284.997 where: short stacking energy: -110.736 Base-Backbone interact. energy: 1.039 local terms energy: -123.337690 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -189.918118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.918118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.918118 (E_RNA) where: Base-Base interactions energy: -104.822 where: short stacking energy: -45.658 Base-Backbone interact. energy: 0.060 local terms energy: -86.395188 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -18.474 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: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -127.818097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.818097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.818097 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.830 local terms energy: -72.812282 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: 4.505 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -538.491966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491966 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.001 local terms energy: -152.340156 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.386 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -532.269728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269728 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.530815 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -526.327597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327597 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.004 local terms energy: -157.026233 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -517.692317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692317 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.011 local terms energy: -147.658755 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.096 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -513.134082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134082 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.023 local terms energy: -146.091636 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.161 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -515.608743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608743 (E_RNA) where: Base-Base interactions energy: -361.847 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.220 local terms energy: -153.541561 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.897 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -480.875810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.875810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.875810 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.079 local terms energy: -133.250372 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -409.653331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.653331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.653331 (E_RNA) where: Base-Base interactions energy: -297.288 where: short stacking energy: -113.598 Base-Backbone interact. energy: -1.193 local terms energy: -111.172734 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -217.162183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.162183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.162183 (E_RNA) where: Base-Base interactions energy: -122.664 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.609 local terms energy: -93.889477 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -148.535741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.535741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.535741 (E_RNA) where: Base-Base interactions energy: -62.060 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.733 local terms energy: -85.742552 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -550.341819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341819 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.001 local terms energy: -169.664792 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -544.673762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673762 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.004 local terms energy: -161.499545 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -534.136011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136011 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.003 local terms energy: -150.823630 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -522.055183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055183 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -148.575 Base-Backbone interact. energy: -0.004 local terms energy: -148.304980 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -507.677938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677938 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.006 local terms energy: -145.996448 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -509.098538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.098538 (E_RNA) where: Base-Base interactions energy: -356.679 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.009 local terms energy: -152.410785 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.851 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -486.889235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.889235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889235 (E_RNA) where: Base-Base interactions energy: -337.502 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.726 local terms energy: -148.661254 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -42.929 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -384.907203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907203 (E_RNA) where: Base-Base interactions energy: -280.089 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.062 local terms energy: -104.757043 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -27.499 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -174.740507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740507 (E_RNA) where: Base-Base interactions energy: -103.634 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.195 local terms energy: -70.911555 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -122.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.750255 (E_RNA) where: Base-Base interactions energy: -39.684 where: short stacking energy: -37.176 Base-Backbone interact. energy: -0.118 local terms energy: -82.948486 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -550.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.756868 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.000 local terms energy: -171.685067 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.677 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: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -540.901957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901957 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.043 local terms energy: -159.571154 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -529.599172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.599172 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.770936 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -523.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339951 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.033 local terms energy: -145.998993 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -523.318164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.318164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.318164 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.042 local terms energy: -147.553224 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -514.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170981 (E_RNA) where: Base-Base interactions energy: -352.138 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.239 local terms energy: -161.793605 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -494.306384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.306384 (E_RNA) where: Base-Base interactions energy: -342.224 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.015 local terms energy: -152.067941 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.758 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -430.368117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.368117 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.146 local terms energy: -120.780410 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -32.705 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -153.539990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.539990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.539990 (E_RNA) where: Base-Base interactions energy: -59.928 where: short stacking energy: -51.418 Base-Backbone interact. energy: -2.093 local terms energy: -91.519663 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -146.816642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.816642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.816642 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.546 local terms energy: -75.992577 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -3.466 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -546.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193786 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -153.847 Base-Backbone interact. energy: 0.993 local terms energy: -163.816480 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -537.838055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838055 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.001 local terms energy: -158.215301 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -528.337578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.337578 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.025 local terms energy: -143.000985 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -528.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833498 (E_RNA) where: Base-Base interactions energy: -375.123 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.004 local terms energy: -153.705793 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -525.754684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754684 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.008 local terms energy: -148.774644 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.577 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -509.310780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.310780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.310780 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.088 local terms energy: -157.225371 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.553 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -496.954010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.954010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954010 (E_RNA) where: Base-Base interactions energy: -350.661 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.073 local terms energy: -146.220427 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.214 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -383.678963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.678963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.678963 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.691 local terms energy: -117.120144 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -138.237368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.237368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.237368 (E_RNA) where: Base-Base interactions energy: -49.173 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.965 local terms energy: -88.098870 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -1.947 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -184.233366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.233366 (E_RNA) where: Base-Base interactions energy: -109.428 where: short stacking energy: -41.224 Base-Backbone interact. energy: 0.039 local terms energy: -74.843941 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -1.812 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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -548.435923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435923 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.001 local terms energy: -168.370823 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -23.256 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -536.381675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.381675 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.010 local terms energy: -159.760868 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -535.896941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896941 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.001 local terms energy: -160.613222 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.595 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -525.312092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312092 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.020 local terms energy: -155.721514 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.227 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -511.700693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.700693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.700693 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.028 local terms energy: -149.742717 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -498.446779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446779 (E_RNA) where: Base-Base interactions energy: -359.469 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.048 local terms energy: -138.930032 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -46.013 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -497.808856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.808856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808856 (E_RNA) where: Base-Base interactions energy: -365.452 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.001 local terms energy: -132.356284 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -46.450 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -381.804655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.804655 (E_RNA) where: Base-Base interactions energy: -271.168 where: short stacking energy: -99.326 Base-Backbone interact. energy: 1.837 local terms energy: -113.065831 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -230.405217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405217 (E_RNA) where: Base-Base interactions energy: -131.192 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.369 local terms energy: -98.844133 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -12.895 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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -133.515945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.515945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.515945 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -35.864 Base-Backbone interact. energy: 0.998 local terms energy: -96.794330 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -16.209 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -552.728824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728824 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.002 local terms energy: -171.458809 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.448 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -532.564206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.564206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564206 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.001 local terms energy: -163.512260 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.029 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: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -526.850611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850611 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.002 local terms energy: -153.470220 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.364 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -528.949450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.949450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949450 (E_RNA) where: Base-Base interactions energy: -368.202 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.001 local terms energy: -162.674965 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.718 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: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -529.681212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681212 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.298 local terms energy: -167.630987 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -494.928973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.928973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.928973 (E_RNA) where: Base-Base interactions energy: -355.776 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.032 local terms energy: -139.120245 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -505.177889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.177889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.177889 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.041 local terms energy: -142.371538 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -366.012533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.012533 (E_RNA) where: Base-Base interactions energy: -252.657 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.238 local terms energy: -113.118077 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -29.389 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -191.504162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.504162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.504162 (E_RNA) where: Base-Base interactions energy: -124.602 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.290 local terms energy: -68.032506 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -112.712620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.712620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.712620 (E_RNA) where: Base-Base interactions energy: -30.533 where: short stacking energy: -26.051 Base-Backbone interact. energy: 0.228 local terms energy: -82.407782 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: 7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -551.335103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335103 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.114613 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -533.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.677285 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.003 local terms energy: -157.349967 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -526.111716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.111716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.111716 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.009 local terms energy: -152.263499 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -17.270 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -521.640522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.640522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640522 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.003 local terms energy: -148.769970 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.277 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -507.924578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.924578 (E_RNA) where: Base-Base interactions energy: -363.304 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.055 local terms energy: -144.565016 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -46.557 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: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -508.813522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.813522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813522 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.003 local terms energy: -144.828205 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.908 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -497.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.657290 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.001 local terms energy: -142.241917 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -43.045 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -366.020070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020070 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.286 local terms energy: -117.436113 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -208.434858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.434858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.434858 (E_RNA) where: Base-Base interactions energy: -117.241 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.340 local terms energy: -91.142308 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -130.418227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.418227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.418227 (E_RNA) where: Base-Base interactions energy: -51.621 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.223 local terms energy: -78.573455 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -546.276985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276985 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -155.506 Base-Backbone interact. energy: 0.054 local terms energy: -170.678338 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.447 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -536.205182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.205182 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.001 local terms energy: -165.348515 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.471 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: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -523.004303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.004303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004303 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.427689 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -524.969873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969873 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.006 local terms energy: -146.274198 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -501.936921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.936921 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -144.841 Base-Backbone interact. energy: 0.131 local terms energy: -133.568894 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -14.745 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -508.779801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779801 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.023 local terms energy: -143.270249 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.029 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -482.417300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.417300 (E_RNA) where: Base-Base interactions energy: -347.394 where: short stacking energy: -132.876 Base-Backbone interact. energy: 0.579 local terms energy: -135.602233 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -399.933033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.933033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.933033 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -98.769 Base-Backbone interact. energy: -0.917 local terms energy: -120.956482 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -213.602187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.602187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.602187 (E_RNA) where: Base-Base interactions energy: -122.903 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.946 local terms energy: -89.753051 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -7.412 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -130.210684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.210684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.210684 (E_RNA) where: Base-Base interactions energy: -30.895 where: short stacking energy: -30.195 Base-Backbone interact. energy: -0.118 local terms energy: -99.198058 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -547.143321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143321 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.004 local terms energy: -166.235558 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -28.104 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: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -548.448449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448449 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.006 local terms energy: -164.092454 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -535.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.618473 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.003 local terms energy: -155.895782 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.735 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -526.109941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.109941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.109941 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.998 local terms energy: -151.607896 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -511.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870494 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.012 local terms energy: -150.771908 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -494.199928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.199928 (E_RNA) where: Base-Base interactions energy: -350.070 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.017 local terms energy: -144.113136 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -44.384 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -495.003187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.003187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.003187 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -143.388 Base-Backbone interact. energy: 4.238 local terms energy: -145.687907 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.698 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -378.604409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604409 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -107.130 Base-Backbone interact. energy: 1.227 local terms energy: -113.524613 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -28.447 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -182.583126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.583126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.583126 (E_RNA) where: Base-Base interactions energy: -87.093 where: short stacking energy: -47.304 Base-Backbone interact. energy: -0.528 local terms energy: -95.091348 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -128.084611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.084611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.084611 (E_RNA) where: Base-Base interactions energy: -37.652 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.876 local terms energy: -89.556328 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -547.069255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069255 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.002 local terms energy: -169.387899 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.139 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -538.925189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925189 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.330 local terms energy: -149.842255 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.347 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -532.974591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.974591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974591 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.203 local terms energy: -161.226342 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -518.811067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811067 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.001 local terms energy: -147.687509 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -42.932 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -519.082448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.082448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082448 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.017 local terms energy: -156.042906 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.390 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -488.998773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.998773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998773 (E_RNA) where: Base-Base interactions energy: -336.756 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.021 local terms energy: -152.221944 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -470.328016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.328016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.328016 (E_RNA) where: Base-Base interactions energy: -338.864 where: short stacking energy: -128.344 Base-Backbone interact. energy: -0.004 local terms energy: -131.460049 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -42.863 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -409.550443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.550443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.550443 (E_RNA) where: Base-Base interactions energy: -289.228 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.235 local terms energy: -120.087745 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -192.325655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.325655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.325655 (E_RNA) where: Base-Base interactions energy: -106.202 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.279 local terms energy: -85.844103 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -130.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.185599 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.967 local terms energy: -75.335036 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -550.135158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135158 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.014 local terms energy: -164.010224 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.848 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -536.114203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.114203 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.299243 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -516.935519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.935519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.935519 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.002 local terms energy: -143.960343 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -521.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381610 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.006 local terms energy: -150.922850 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.959 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -527.186914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186914 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.016 local terms energy: -148.957804 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -511.079291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.079291 (E_RNA) where: Base-Base interactions energy: -361.016 where: short stacking energy: -142.871 Base-Backbone interact. energy: 0.090 local terms energy: -150.152861 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -468.057192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.057192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057192 (E_RNA) where: Base-Base interactions energy: -331.178 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.068 local terms energy: -136.811286 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -416.413636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.413636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.413636 (E_RNA) where: Base-Base interactions energy: -290.989 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.357 local terms energy: -125.068018 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -249.524882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.524882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.524882 (E_RNA) where: Base-Base interactions energy: -158.757 where: short stacking energy: -64.012 Base-Backbone interact. energy: 0.040 local terms energy: -90.807884 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -14.613 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -123.136170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136170 (E_RNA) where: Base-Base interactions energy: -41.357 where: short stacking energy: -32.839 Base-Backbone interact. energy: 0.617 local terms energy: -82.395836 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -550.561434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561434 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.763631 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -523.198493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198493 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.020 local terms energy: -144.441891 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.087 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: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -526.661139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661139 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.158 local terms energy: -155.943611 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -526.132272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.132272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.132272 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.003 local terms energy: -158.779649 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -529.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.235015 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.001 local terms energy: -157.217372 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -504.147709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147709 (E_RNA) where: Base-Base interactions energy: -362.981 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.013 local terms energy: -141.154033 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -461.123629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.123629 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.602 local terms energy: -138.782631 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.046 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -416.684855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.684855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.684855 (E_RNA) where: Base-Base interactions energy: -292.558 where: short stacking energy: -104.437 Base-Backbone interact. energy: 1.777 local terms energy: -125.903427 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -308.440053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.440053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.440053 (E_RNA) where: Base-Base interactions energy: -199.978 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.279 local terms energy: -108.183067 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -20.076 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -132.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.782107 (E_RNA) where: Base-Base interactions energy: -37.856 where: short stacking energy: -38.056 Base-Backbone interact. energy: 3.639 local terms energy: -98.564819 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -547.807996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807996 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.128 local terms energy: -168.864454 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.672 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: 448 Temperature: 0.950000 Total energy: -541.645875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.645875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645875 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.008 local terms energy: -154.033263 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -528.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579368 (E_RNA) where: Base-Base interactions energy: -371.639 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.008 local terms energy: -157.320299 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -25.790 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: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -533.864465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.864465 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.012 local terms energy: -162.032780 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -511.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.615078 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.011 local terms energy: -146.239600 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -505.410356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410356 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.001 local terms energy: -143.107357 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -491.396273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396273 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.002 local terms energy: -131.521132 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -49.377 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -366.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.855433 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -102.620 Base-Backbone interact. energy: 1.959 local terms energy: -120.320000 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -300.126297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.126297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.126297 (E_RNA) where: Base-Base interactions energy: -194.089 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.192 local terms energy: -105.845018 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -128.750488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.750488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.750488 (E_RNA) where: Base-Base interactions energy: -57.539 where: short stacking energy: -35.527 Base-Backbone interact. energy: 2.510 local terms energy: -73.721751 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -545.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072416 (E_RNA) where: Base-Base interactions energy: -381.809 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.009 local terms energy: -163.254733 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -52.387 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -535.089441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089441 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.054 local terms energy: -156.199911 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.820 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: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -525.788713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788713 (E_RNA) where: Base-Base interactions energy: -369.597 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.001 local terms energy: -156.190351 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -518.374952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.374952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.374952 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.002 local terms energy: -150.354174 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -518.178151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178151 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.009 local terms energy: -159.461314 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.704 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: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -502.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.499320 (E_RNA) where: Base-Base interactions energy: -357.785 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.009 local terms energy: -144.896266 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -494.762063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762063 (E_RNA) where: Base-Base interactions energy: -360.187 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.003 local terms energy: -134.572002 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -320.068412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.068412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068412 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -90.376 Base-Backbone interact. energy: 0.456 local terms energy: -107.457690 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -371.522568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.522568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.522568 (E_RNA) where: Base-Base interactions energy: -244.611 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.273 local terms energy: -126.638320 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -123.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.748178 (E_RNA) where: Base-Base interactions energy: -40.767 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.711 local terms energy: -82.785059 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: 7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -542.839242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839242 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.003 local terms energy: -157.813919 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.003 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: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -543.594182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594182 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.014 local terms energy: -163.283244 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -528.589933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589933 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.059 local terms energy: -171.515373 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.789 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -520.897664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.897664 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.013 local terms energy: -148.398248 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.795 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -510.042943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.042943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042943 (E_RNA) where: Base-Base interactions energy: -359.067 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.002 local terms energy: -152.669851 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -504.193371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193371 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.066 local terms energy: -141.144899 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -493.708765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.708765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.708765 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.002 local terms energy: -147.559243 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.259 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -335.111177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.111177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.111177 (E_RNA) where: Base-Base interactions energy: -220.900 where: short stacking energy: -88.088 Base-Backbone interact. energy: 1.614 local terms energy: -115.825378 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -380.692392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.692392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.692392 (E_RNA) where: Base-Base interactions energy: -272.115 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.506 local terms energy: -108.071959 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -25.265 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -126.665781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.665781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.665781 (E_RNA) where: Base-Base interactions energy: -38.258 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.136 local terms energy: -88.761262 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -539.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058014 (E_RNA) where: Base-Base interactions energy: -376.878 where: short stacking energy: -149.239 Base-Backbone interact. energy: 0.263 local terms energy: -164.735918 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -541.919994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919994 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.000 local terms energy: -164.414588 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.354 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -539.375003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.375003 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.486 local terms energy: -160.772032 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -522.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551527 (E_RNA) where: Base-Base interactions energy: -358.875 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.043 local terms energy: -163.633920 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -506.733851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.733851 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -142.024 Base-Backbone interact. energy: 0.520 local terms energy: -143.610107 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -513.529844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529844 (E_RNA) where: Base-Base interactions energy: -365.417 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.013 local terms energy: -148.099127 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.807 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -478.546342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.546342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.546342 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.074 local terms energy: -136.347643 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -329.442309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.442309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442309 (E_RNA) where: Base-Base interactions energy: -213.595 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.293 local terms energy: -115.553555 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -241.968238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.968238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.968238 (E_RNA) where: Base-Base interactions energy: -146.078 where: short stacking energy: -69.476 Base-Backbone interact. energy: -1.328 local terms energy: -94.562384 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -161.534648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.534648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.534648 (E_RNA) where: Base-Base interactions energy: -65.313 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.474 local terms energy: -96.423781 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -549.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.037576 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -163.314814 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.565 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -529.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.303803 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.006 local terms energy: -158.755891 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -533.124250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124250 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.029 local terms energy: -155.023065 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -523.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.236547 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.005 local terms energy: -146.598720 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -513.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.636892 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.014 local terms energy: -154.521770 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -490.651693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.651693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651693 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.005 local terms energy: -140.703777 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -490.425924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425924 (E_RNA) where: Base-Base interactions energy: -345.008 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.002 local terms energy: -145.415918 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -46.137 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: 452 Temperature: 1.250000 Total energy: -316.103088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.103088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.103088 (E_RNA) where: Base-Base interactions energy: -207.409 where: short stacking energy: -82.910 Base-Backbone interact. energy: 2.642 local terms energy: -111.336269 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -265.593290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593290 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.872 local terms energy: -91.585331 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -116.832603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.832603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.832603 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -23.978 Base-Backbone interact. energy: -0.045 local terms energy: -79.604792 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: 6.191 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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -549.054458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054458 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.002 local terms energy: -167.920352 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.184 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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -537.665176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.665176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.665176 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.048 local terms energy: -158.228442 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.237 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -528.872474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872474 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.159 local terms energy: -151.367769 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -46.313 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -516.782452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.782452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.782452 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.006 local terms energy: -155.686482 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.812 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -512.855776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.855776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855776 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.252 local terms energy: -142.972697 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -20.286 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -491.849108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849108 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.004 local terms energy: -146.811482 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -41.893 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -479.938983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.938983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.938983 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.054 local terms energy: -122.881645 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -321.614612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.614612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.614612 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -88.186 Base-Backbone interact. energy: 4.591 local terms energy: -115.473210 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -23.571 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -261.926183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.926183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.926183 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.630 local terms energy: -88.376581 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -136.985091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.985091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.985091 (E_RNA) where: Base-Base interactions energy: -47.302 where: short stacking energy: -40.827 Base-Backbone interact. energy: 0.009 local terms energy: -89.692324 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -11.623 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -555.672355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.672355 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.576 local terms energy: -161.204726 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -536.803686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803686 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.013 local terms energy: -165.025698 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.682 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -534.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009842 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.017 local terms energy: -157.680382 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -526.117478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.117478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117478 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.002 local terms energy: -155.279442 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.171 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -527.176391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.176391 (E_RNA) where: Base-Base interactions energy: -370.717 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.003 local terms energy: -156.609740 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -488.543452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.543452 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.004 local terms energy: -142.277365 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -491.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.617066 (E_RNA) where: Base-Base interactions energy: -354.248 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.063 local terms energy: -138.080720 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -351.359001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.359001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359001 (E_RNA) where: Base-Base interactions energy: -244.135 where: short stacking energy: -107.768 Base-Backbone interact. energy: 1.352 local terms energy: -108.575744 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -31.269 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -255.197859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.197859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.197859 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.644 local terms energy: -92.578591 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -16.564 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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -121.362327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.362327 (E_RNA) where: Base-Base interactions energy: -33.309 where: short stacking energy: -31.299 Base-Backbone interact. energy: 0.166 local terms energy: -88.219423 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: 3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -540.772638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.772638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772638 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.575 local terms energy: -158.147476 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.642 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -536.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470240 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.000 local terms energy: -154.504131 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -28.200 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: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -538.103341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.103341 (E_RNA) where: Base-Base interactions energy: -373.780 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.172 local terms energy: -164.151407 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.091 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -528.529588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.529588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.529588 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.035 local terms energy: -157.106262 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.515 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: 455 Temperature: 1.100000 Total energy: -516.512970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.512970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.512970 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.001 local terms energy: -144.570333 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -498.623001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.623001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.623001 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.005 local terms energy: -137.000117 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -19.958 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: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -494.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324599 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.003 local terms energy: -141.374380 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -45.899 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -263.490103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.490103 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.234 local terms energy: -96.434856 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -13.417 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -320.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.857778 (E_RNA) where: Base-Base interactions energy: -215.005 where: short stacking energy: -83.937 Base-Backbone interact. energy: 3.007 local terms energy: -108.859655 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -137.915680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.915680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.915680 (E_RNA) where: Base-Base interactions energy: -43.402 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.258 local terms energy: -94.255467 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -3.033 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -549.463966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.463966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463966 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.014 local terms energy: -170.391217 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -538.419375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.419375 (E_RNA) where: Base-Base interactions energy: -373.661 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.415 local terms energy: -164.343480 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.110 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -529.686116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.686116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.686116 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.004 local terms energy: -167.597952 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -524.014474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.014474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014474 (E_RNA) where: Base-Base interactions energy: -366.665 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.000 local terms energy: -157.349135 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -494.097662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.097662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.097662 (E_RNA) where: Base-Base interactions energy: -350.896 where: short stacking energy: -129.281 Base-Backbone interact. energy: 0.041 local terms energy: -143.242358 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.762 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -494.907241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907241 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.004 local terms energy: -136.272811 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -506.448513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.448513 (E_RNA) where: Base-Base interactions energy: -370.459 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.022 local terms energy: -135.968027 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -43.318 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: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -252.321541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.321541 (E_RNA) where: Base-Base interactions energy: -145.277 where: short stacking energy: -62.917 Base-Backbone interact. energy: -0.802 local terms energy: -106.243252 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -314.542067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.542067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.542067 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -83.729 Base-Backbone interact. energy: 2.083 local terms energy: -117.854344 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -17.073 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -151.585313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.585313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.585313 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -34.849 Base-Backbone interact. energy: -0.550 local terms energy: -84.399403 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: 2.280 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: 457 Temperature: 0.900000 Total energy: -542.369545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.369545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.369545 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.160 local terms energy: -161.974742 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -541.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.611641 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.001 local terms energy: -171.686226 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.488 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: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -527.504767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504767 (E_RNA) where: Base-Base interactions energy: -365.331 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.438 local terms energy: -161.735194 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -23.574 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -534.661705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.661705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.661705 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.003 local terms energy: -156.403280 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.330 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -500.884790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.884790 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.002 local terms energy: -144.037890 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -22.794 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: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -502.215756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.215756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.215756 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.000 local terms energy: -154.642585 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.875 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -506.750733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750733 (E_RNA) where: Base-Base interactions energy: -365.196 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.025 local terms energy: -141.530078 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.665 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -366.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.259471 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.602 local terms energy: -114.054445 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -243.360489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.360489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.360489 (E_RNA) where: Base-Base interactions energy: -150.835 where: short stacking energy: -69.921 Base-Backbone interact. energy: 0.658 local terms energy: -93.183694 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.981793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.981793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.981793 (E_RNA) where: Base-Base interactions energy: -51.805 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.196 local terms energy: -75.119520 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.940 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: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -544.986107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.986107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986107 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.005 local terms energy: -161.151978 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -540.439391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.439391 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.000 local terms energy: -167.622387 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -526.828603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828603 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.009 local terms energy: -159.308061 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.706 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -520.494561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.494561 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -154.672 Base-Backbone interact. energy: 0.500 local terms energy: -157.527439 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -27.341 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -486.546998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.546998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.546998 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.048 local terms energy: -135.473903 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -499.680022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680022 (E_RNA) where: Base-Base interactions energy: -354.668 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.004 local terms energy: -145.007776 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -45.223 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: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -493.089126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.089126 (E_RNA) where: Base-Base interactions energy: -354.640 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.196 local terms energy: -138.252781 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.411 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -371.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.220029 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.534 local terms energy: -126.008578 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -240.345571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.345571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.345571 (E_RNA) where: Base-Base interactions energy: -148.548 where: short stacking energy: -62.316 Base-Backbone interact. energy: -1.176 local terms energy: -90.621616 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -124.929095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.929095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.929095 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -33.841 Base-Backbone interact. energy: -1.655 local terms energy: -79.108806 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 4.073 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -552.625976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.625976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625976 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -160.873 Base-Backbone interact. energy: 0.373 local terms energy: -157.897949 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -540.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112837 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.003 local terms energy: -162.791987 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.676 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -535.629242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.629242 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.006 local terms energy: -161.200512 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -519.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.549491 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.003 local terms energy: -157.135350 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.524 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -488.667995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667995 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.218 local terms energy: -138.577848 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -497.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221225 (E_RNA) where: Base-Base interactions energy: -348.132 where: short stacking energy: -139.623 Base-Backbone interact. energy: 0.739 local terms energy: -150.076236 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.994 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: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -497.717181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.717181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.717181 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.197 local terms energy: -132.553346 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.334 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -336.250839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.250839 (E_RNA) where: Base-Base interactions energy: -232.298 where: short stacking energy: -107.056 Base-Backbone interact. energy: 2.698 local terms energy: -106.651139 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -232.767176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.767176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.767176 (E_RNA) where: Base-Base interactions energy: -137.571 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.292 local terms energy: -94.904150 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -118.439175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.439175 (E_RNA) where: Base-Base interactions energy: -47.643 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.676 local terms energy: -70.120251 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: 4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -546.724681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724681 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.040 local terms energy: -168.140089 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.104 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -539.730854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.730854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.730854 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.004 local terms energy: -169.141975 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.527 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: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -541.103482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.103482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.103482 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.216182 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -508.354564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354564 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.004 local terms energy: -148.900965 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -22.827 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -501.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702850 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.036 local terms energy: -145.763084 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -505.377490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.377490 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.012 local terms energy: -146.459475 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.970 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -493.672767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.672767 (E_RNA) where: Base-Base interactions energy: -349.650 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.003 local terms energy: -144.019507 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.080 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -323.505379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.505379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505379 (E_RNA) where: Base-Base interactions energy: -211.634 where: short stacking energy: -71.301 Base-Backbone interact. energy: -1.123 local terms energy: -110.748705 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -137.063150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.063150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.063150 (E_RNA) where: Base-Base interactions energy: -54.490 where: short stacking energy: -32.097 Base-Backbone interact. energy: 0.423 local terms energy: -86.235809 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -238.264968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.264968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.264968 (E_RNA) where: Base-Base interactions energy: -145.282 where: short stacking energy: -73.138 Base-Backbone interact. energy: -1.174 local terms energy: -91.808380 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -8.744 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -539.077392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077392 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.003 local terms energy: -162.962939 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.610 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -538.605836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605836 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.002 local terms energy: -160.344127 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -26.296 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: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -533.624785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624785 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.017182 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -517.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.807616 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.001 local terms energy: -143.410065 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -510.311962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.311962 (E_RNA) where: Base-Base interactions energy: -361.120 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.007 local terms energy: -149.185335 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -494.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762802 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.059 local terms energy: -141.110905 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -42.789 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -498.698318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.698318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698318 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.070 local terms energy: -139.951283 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -45.289 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: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -328.085466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.085466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.085466 (E_RNA) where: Base-Base interactions energy: -216.497 where: short stacking energy: -86.465 Base-Backbone interact. energy: -2.500 local terms energy: -109.087752 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -21.036 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -131.140767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.140767 (E_RNA) where: Base-Base interactions energy: -42.338 where: short stacking energy: -38.974 Base-Backbone interact. energy: -0.364 local terms energy: -88.438294 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -3.827 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -243.019675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.019675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.019675 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.228 local terms energy: -91.762878 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -547.203627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.203627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203627 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.001 local terms energy: -164.145263 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.677 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -539.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824893 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.004 local terms energy: -162.040662 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -525.589197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.589197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589197 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.001 local terms energy: -141.104374 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -524.510851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510851 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -150.458 Base-Backbone interact. energy: 0.201 local terms energy: -153.221722 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.617 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -510.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.475682 (E_RNA) where: Base-Base interactions energy: -361.783 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.055 local terms energy: -148.637421 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -507.338000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.338000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338000 (E_RNA) where: Base-Base interactions energy: -350.371 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.003 local terms energy: -156.963994 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.864 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: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -509.992301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992301 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.075 local terms energy: -144.973660 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -347.810822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.810822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.810822 (E_RNA) where: Base-Base interactions energy: -232.977 where: short stacking energy: -99.554 Base-Backbone interact. energy: -3.191 local terms energy: -111.642277 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -27.879 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -258.714443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.714443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.714443 (E_RNA) where: Base-Base interactions energy: -154.914 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.212 local terms energy: -103.588689 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -118.784167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.784167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.784167 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -35.050 Base-Backbone interact. energy: -1.443 local terms energy: -77.959439 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -552.230067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230067 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.005 local terms energy: -167.068962 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.106 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -539.146480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.146480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146480 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.284 local terms energy: -158.687344 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.041 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -522.929550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.929550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.929550 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.003 local terms energy: -154.689885 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.141 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -523.328037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328037 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.459793 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -515.427233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427233 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -147.834 Base-Backbone interact. energy: 1.107 local terms energy: -152.418672 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -488.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803885 (E_RNA) where: Base-Base interactions energy: -353.410 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.576 local terms energy: -134.817565 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.362 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -502.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.469369 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.016 local terms energy: -142.710212 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.952 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -357.281666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.281666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.281666 (E_RNA) where: Base-Base interactions energy: -233.473 where: short stacking energy: -110.181 Base-Backbone interact. energy: 0.526 local terms energy: -124.334762 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -256.840567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.840567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.840567 (E_RNA) where: Base-Base interactions energy: -161.554 where: short stacking energy: -56.493 Base-Backbone interact. energy: -0.305 local terms energy: -94.981170 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -9.496 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -117.101733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.101733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.101733 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -33.356 Base-Backbone interact. energy: -1.452 local terms energy: -78.394448 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -548.604574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604574 (E_RNA) where: Base-Base interactions energy: -380.665 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.589 local terms energy: -167.350475 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -536.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.705300 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.322904 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.801 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -527.724235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724235 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.029 local terms energy: -149.136248 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.916 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: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -511.102805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.102805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102805 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.294 local terms energy: -145.929783 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.175 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -503.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361985 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.034 local terms energy: -143.679383 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -45.784 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -504.311597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311597 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.037 local terms energy: -143.432584 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -43.785 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -495.633114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633114 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.048 local terms energy: -142.773655 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.901 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -337.039372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.039372 (E_RNA) where: Base-Base interactions energy: -228.780 where: short stacking energy: -104.869 Base-Backbone interact. energy: 0.694 local terms energy: -108.953765 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -289.142536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.142536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.142536 (E_RNA) where: Base-Base interactions energy: -179.031 where: short stacking energy: -73.105 Base-Backbone interact. energy: 1.063 local terms energy: -111.174408 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -128.276300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.276300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.276300 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -48.070 Base-Backbone interact. energy: 0.164 local terms energy: -80.129030 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: 0.650 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -548.126259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126259 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.249 local terms energy: -157.499975 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.462 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -531.217420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217420 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.028 local terms energy: -163.326340 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.399 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: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -526.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.760656 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.043 local terms energy: -152.306198 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -27.072 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: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -512.867345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.867345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.867345 (E_RNA) where: Base-Base interactions energy: -360.501 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.043 local terms energy: -152.323536 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -44.127 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -512.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572860 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.019 local terms energy: -147.968948 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -495.681608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.681608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.681608 (E_RNA) where: Base-Base interactions energy: -359.251 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.098 local terms energy: -136.332097 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -498.715298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715298 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.006 local terms energy: -137.282517 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.484 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -337.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.432832 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.130 local terms energy: -110.441920 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -300.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.537645 (E_RNA) where: Base-Base interactions energy: -199.449 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.249 local terms energy: -100.840098 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -15.653 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -136.054685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.054685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.054685 (E_RNA) where: Base-Base interactions energy: -56.070 where: short stacking energy: -43.035 Base-Backbone interact. energy: 0.494 local terms energy: -80.478521 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: 3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -543.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077520 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.123 local terms energy: -155.132025 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -536.749389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.749389 (E_RNA) where: Base-Base interactions energy: -369.641 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.042 local terms energy: -167.066797 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -519.379537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.379537 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -143.552 Base-Backbone interact. energy: 2.308 local terms energy: -160.739753 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.620 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -520.135119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.135119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135119 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.415 local terms energy: -139.318624 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -506.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216899 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.011 local terms energy: -147.998113 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -42.214 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -490.402589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.402589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.402589 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.071 local terms energy: -140.040557 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -491.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.027787 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.002 local terms energy: -134.171293 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.888 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -345.542972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.542972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.542972 (E_RNA) where: Base-Base interactions energy: -237.650 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.150 local terms energy: -107.742799 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -281.330777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.330777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.330777 (E_RNA) where: Base-Base interactions energy: -174.426 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.422 local terms energy: -106.482475 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -14.810 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -127.037678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.037678 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.092 local terms energy: -84.180915 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -543.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562485 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.006 local terms energy: -167.816502 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.841 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -543.032825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032825 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.121 local terms energy: -161.813519 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -522.225619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.225619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225619 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -143.331 Base-Backbone interact. energy: 0.922 local terms energy: -152.849686 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.957 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -510.681961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.681961 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.107 local terms energy: -139.391512 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -46.676 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -518.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109638 (E_RNA) where: Base-Base interactions energy: -368.602 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.006 local terms energy: -150.731622 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -482.032081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.032081 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.063 local terms energy: -131.866800 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -514.927667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.927667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927667 (E_RNA) where: Base-Base interactions energy: -361.407 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.088 local terms energy: -153.432835 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.353 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -350.221375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221375 (E_RNA) where: Base-Base interactions energy: -227.019 where: short stacking energy: -100.037 Base-Backbone interact. energy: -0.555 local terms energy: -122.647368 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -28.263 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -264.569685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.569685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.569685 (E_RNA) where: Base-Base interactions energy: -151.869 where: short stacking energy: -71.938 Base-Backbone interact. energy: -0.211 local terms energy: -112.489823 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -131.898489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.898489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.898489 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -21.903 Base-Backbone interact. energy: 0.924 local terms energy: -82.458583 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: 11.888 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: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -545.612325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612325 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.005 local terms energy: -164.230833 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -543.169689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.169689 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.000 local terms energy: -157.672763 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.408 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: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -519.357980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.357980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.357980 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.187 local terms energy: -156.418138 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.522 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -542.483745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483745 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.022 local terms energy: -165.788425 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.624 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -506.138151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.138151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.138151 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.060 local terms energy: -144.148031 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -492.841006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.841006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841006 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -142.695 Base-Backbone interact. energy: 1.913 local terms energy: -145.342434 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -500.561326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.561326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.561326 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.008 local terms energy: -137.218762 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -45.651 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -339.632323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.632323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.632323 (E_RNA) where: Base-Base interactions energy: -229.404 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.712 local terms energy: -109.516294 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -27.243 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -299.428026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.428026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428026 (E_RNA) where: Base-Base interactions energy: -190.593 where: short stacking energy: -79.700 Base-Backbone interact. energy: 0.850 local terms energy: -109.685182 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -122.892676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.892676 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -23.007 Base-Backbone interact. energy: -0.507 local terms energy: -83.741958 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 13.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -548.685095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685095 (E_RNA) where: Base-Base interactions energy: -381.667 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.046 local terms energy: -166.972970 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.302 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: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -524.023242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.023242 (E_RNA) where: Base-Base interactions energy: -372.634 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.001 local terms energy: -151.387974 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -534.987500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987500 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.608122 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.832 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -522.078595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.078595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.078595 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.000 local terms energy: -154.152193 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -492.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547996 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -143.754 Base-Backbone interact. energy: 1.429 local terms energy: -139.308131 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.301 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -508.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.831747 (E_RNA) where: Base-Base interactions energy: -360.912 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.001 local terms energy: -147.919169 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -473.591120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.591120 (E_RNA) where: Base-Base interactions energy: -338.761 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.162 local terms energy: -134.668662 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -18.919 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -319.855412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.855412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855412 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.418 local terms energy: -103.693121 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -318.097141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097141 (E_RNA) where: Base-Base interactions energy: -215.027 where: short stacking energy: -84.557 Base-Backbone interact. energy: 1.232 local terms energy: -104.424609 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -127.206253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.206253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.206253 (E_RNA) where: Base-Base interactions energy: -32.008 where: short stacking energy: -20.803 Base-Backbone interact. energy: -0.346 local terms energy: -95.060552 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -15.611 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: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -547.217262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217262 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.041 local terms energy: -157.062730 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -543.858195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.858195 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.092825 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.941 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -522.116978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.116978 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -147.537 Base-Backbone interact. energy: 1.013 local terms energy: -147.296867 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.881 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: 470 Temperature: 1.050000 Total energy: -517.341087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341087 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.041 local terms energy: -152.959110 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -25.642 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -522.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506900 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.001 local terms energy: -147.901821 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -18.995 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -500.122570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.122570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.122570 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.002 local terms energy: -134.788306 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -497.288154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.288154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288154 (E_RNA) where: Base-Base interactions energy: -347.181 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.038 local terms energy: -150.069464 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -341.870374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.870374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.870374 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.657 local terms energy: -112.011846 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -19.258 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -333.568523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.568523 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -93.679 Base-Backbone interact. energy: 4.130 local terms energy: -104.874144 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -25.619 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: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -133.946626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.946626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.946626 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -33.859 Base-Backbone interact. energy: -1.303 local terms energy: -90.456672 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -540.436072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436072 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.000 local terms energy: -159.590195 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -532.166192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.166192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.166192 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.069 local terms energy: -159.229923 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -529.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648991 (E_RNA) where: Base-Base interactions energy: -370.221 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.040 local terms energy: -159.387476 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.206 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -515.797252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.797252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797252 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.290 local terms energy: -145.224305 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -510.974180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.974180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.974180 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.095 local terms energy: -138.088929 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.794 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: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -488.444493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.444493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.444493 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -143.164 Base-Backbone interact. energy: 1.619 local terms energy: -139.036565 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -485.632338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.632338 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.059 local terms energy: -129.033799 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -336.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.914018 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.252 local terms energy: -117.488631 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -28.558 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: 471 Temperature: 1.300000 Total energy: -311.105900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.105900 (E_RNA) where: Base-Base interactions energy: -199.651 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.366 local terms energy: -111.089502 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -115.432314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.432314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.432314 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -31.620 Base-Backbone interact. energy: 0.681 local terms energy: -75.563748 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -548.471114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471114 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.002 local terms energy: -169.168829 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -533.144955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144955 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -151.684 Base-Backbone interact. energy: 0.119 local terms energy: -148.392322 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -534.002568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.002568 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.353 local terms energy: -155.335933 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -533.907818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907818 (E_RNA) where: Base-Base interactions energy: -372.153 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.071 local terms energy: -161.684435 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.802 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -504.160966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.160966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.160966 (E_RNA) where: Base-Base interactions energy: -353.722 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.092 local terms energy: -151.934107 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -503.903325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.903325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.903325 (E_RNA) where: Base-Base interactions energy: -357.438 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.014 local terms energy: -146.451584 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.997 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -489.250242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.250242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250242 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.004 local terms energy: -138.762526 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -320.742933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.742933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.742933 (E_RNA) where: Base-Base interactions energy: -216.720 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.469 local terms energy: -103.553322 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -279.815749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.815749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.815749 (E_RNA) where: Base-Base interactions energy: -170.614 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.386 local terms energy: -111.180812 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -118.118631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.118631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.118631 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -26.252 Base-Backbone interact. energy: -0.278 local terms energy: -69.961436 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: 3.576 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -544.191355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191355 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.000 local terms energy: -164.840955 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -538.423708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.423708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423708 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.007 local terms energy: -160.177669 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -515.396669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.396669 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.001 local terms energy: -140.512974 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -509.174944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174944 (E_RNA) where: Base-Base interactions energy: -366.905 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.351 local terms energy: -143.444421 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -517.974546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.974546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974546 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -143.806 Base-Backbone interact. energy: 0.880 local terms energy: -153.489342 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.241 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -504.262655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262655 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.008 local terms energy: -149.658161 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -45.180 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -506.062420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.062420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062420 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.003 local terms energy: -145.791096 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -288.334389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.334389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.334389 (E_RNA) where: Base-Base interactions energy: -183.109 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.085 local terms energy: -105.140256 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -326.254660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.254660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254660 (E_RNA) where: Base-Base interactions energy: -212.838 where: short stacking energy: -87.370 Base-Backbone interact. energy: 0.567 local terms energy: -114.140150 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -136.727868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.727868 (E_RNA) where: Base-Base interactions energy: -60.877 where: short stacking energy: -30.922 Base-Backbone interact. energy: 0.253 local terms energy: -76.104385 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -15.032 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -544.038161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.038161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.038161 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.290 local terms energy: -164.419980 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -538.616563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616563 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.002 local terms energy: -157.347633 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.798 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: 474 Temperature: 1.000000 Total energy: -522.845817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.845817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845817 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.003 local terms energy: -149.145176 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -507.279623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.279623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.279623 (E_RNA) where: Base-Base interactions energy: -355.621 where: short stacking energy: -139.318 Base-Backbone interact. energy: 0.848 local terms energy: -152.506005 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -24.528 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -511.689355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.689355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.689355 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.001 local terms energy: -153.326434 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -46.289 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: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -505.936591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.936591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.936591 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.007 local terms energy: -145.050366 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -491.144976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.144976 (E_RNA) where: Base-Base interactions energy: -354.232 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.001 local terms energy: -136.946580 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.038 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: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -295.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.395692 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -82.096 Base-Backbone interact. energy: 2.170 local terms energy: -108.396121 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -312.128046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.128046 (E_RNA) where: Base-Base interactions energy: -214.242 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.697 local terms energy: -97.188948 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -15.462 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -124.271728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.271728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.271728 (E_RNA) where: Base-Base interactions energy: -43.001 where: short stacking energy: -37.775 Base-Backbone interact. energy: 0.631 local terms energy: -81.901608 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 1.901 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -549.096046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096046 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.009 local terms energy: -163.031469 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -47.707 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -554.067944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067944 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.041 local terms energy: -165.139455 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -523.456701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.456701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.456701 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.001 local terms energy: -154.152281 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.929 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -501.280910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280910 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.013 local terms energy: -145.451382 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -504.696793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.696793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.696793 (E_RNA) where: Base-Base interactions energy: -353.942 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.130 local terms energy: -150.983749 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -506.439402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439402 (E_RNA) where: Base-Base interactions energy: -365.196 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.004 local terms energy: -141.239737 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -502.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894240 (E_RNA) where: Base-Base interactions energy: -360.586 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.016 local terms energy: -142.293032 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -316.535943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.535943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.535943 (E_RNA) where: Base-Base interactions energy: -208.086 where: short stacking energy: -84.611 Base-Backbone interact. energy: 2.093 local terms energy: -110.542376 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -329.935227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.935227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.935227 (E_RNA) where: Base-Base interactions energy: -214.517 where: short stacking energy: -89.143 Base-Backbone interact. energy: -1.069 local terms energy: -116.234776 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -120.679716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.679716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.679716 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -28.268 Base-Backbone interact. energy: 1.994 local terms energy: -85.065843 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -548.764055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764055 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.003 local terms energy: -169.426449 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.912 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: 476 Temperature: 0.950000 Total energy: -537.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912058 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.108 local terms energy: -156.444505 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.586 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: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -530.328826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328826 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.002 local terms energy: -159.982385 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.924 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -497.951800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951800 (E_RNA) where: Base-Base interactions energy: -353.130 where: short stacking energy: -129.843 Base-Backbone interact. energy: 1.479 local terms energy: -146.300621 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -512.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157028 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.005 local terms energy: -146.136533 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.394 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -480.063525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.063525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063525 (E_RNA) where: Base-Base interactions energy: -344.459 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.188 local terms energy: -137.442433 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -503.325086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.325086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325086 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.002 local terms energy: -146.119299 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -339.823416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.823416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.823416 (E_RNA) where: Base-Base interactions energy: -218.323 where: short stacking energy: -96.766 Base-Backbone interact. energy: -0.248 local terms energy: -121.251748 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -303.622202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.622202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.622202 (E_RNA) where: Base-Base interactions energy: -203.968 where: short stacking energy: -75.506 Base-Backbone interact. energy: 0.201 local terms energy: -99.855479 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -127.884323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.884323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.884323 (E_RNA) where: Base-Base interactions energy: -40.726 where: short stacking energy: -35.028 Base-Backbone interact. energy: 0.000 local terms energy: -87.852717 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -540.996051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.996051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.996051 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.001 local terms energy: -163.178084 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -546.632184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.632184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632184 (E_RNA) where: Base-Base interactions energy: -388.834 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.000 local terms energy: -157.797875 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -529.036125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.036125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036125 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.038 local terms energy: -156.250337 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.128 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -528.875511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.875511 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.083 local terms energy: -156.290865 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -20.206 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: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -486.944824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944824 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.002 local terms energy: -149.970929 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -43.971 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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -503.092657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.092657 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -129.106 Base-Backbone interact. energy: 0.848 local terms energy: -155.125995 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.802 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -463.069200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069200 (E_RNA) where: Base-Base interactions energy: -335.205 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.514 local terms energy: -131.020078 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -345.305247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.305247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305247 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -82.514 Base-Backbone interact. energy: 1.377 local terms energy: -125.362558 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -315.017511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.017511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.017511 (E_RNA) where: Base-Base interactions energy: -205.197 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.358 local terms energy: -109.462783 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -126.072229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.072229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.072229 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.891 local terms energy: -82.297081 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: 1.687 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: 478 Temperature: 0.900000 Total energy: -544.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883986 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.001 local terms energy: -162.435279 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -531.738041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738041 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.294 local terms energy: -151.673037 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -534.562900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562900 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.042 local terms energy: -159.886019 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -520.247145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.247145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.247145 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.002 local terms energy: -152.618372 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -516.717416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.717416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717416 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.020 local terms energy: -153.223137 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.405 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: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -503.458811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458811 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.009 local terms energy: -150.703850 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -483.873291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873291 (E_RNA) where: Base-Base interactions energy: -339.268 where: short stacking energy: -126.693 Base-Backbone interact. energy: 0.044 local terms energy: -145.860213 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -345.007328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.007328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.007328 (E_RNA) where: Base-Base interactions energy: -225.972 where: short stacking energy: -88.815 Base-Backbone interact. energy: 0.677 local terms energy: -119.712683 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -291.773461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.773461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.773461 (E_RNA) where: Base-Base interactions energy: -199.147 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.137 local terms energy: -92.489211 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -18.399 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -133.211388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.211388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.211388 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -41.177 Base-Backbone interact. energy: -0.834 local terms energy: -78.445926 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -547.857936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857936 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.123 local terms energy: -166.272838 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -546.831685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831685 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -164.530897 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -529.655832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655832 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.009 local terms energy: -157.534710 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -534.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000045 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.002 local terms energy: -154.001713 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.962 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -514.778172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778172 (E_RNA) where: Base-Base interactions energy: -355.042 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.023 local terms energy: -159.713381 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.378 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -483.092771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.092771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.092771 (E_RNA) where: Base-Base interactions energy: -348.949 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.067 local terms energy: -136.429250 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.177 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: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -498.117033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117033 (E_RNA) where: Base-Base interactions energy: -340.723 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.002 local terms energy: -157.392128 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -347.770819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.770819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.770819 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -97.029 Base-Backbone interact. energy: 0.391 local terms energy: -113.085424 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -20.538 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -305.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.796052 (E_RNA) where: Base-Base interactions energy: -195.842 where: short stacking energy: -80.975 Base-Backbone interact. energy: -1.474 local terms energy: -109.082273 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -123.584517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.584517 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -30.081 Base-Backbone interact. energy: -1.004 local terms energy: -79.613570 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -530.815512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815512 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.005 local terms energy: -148.681068 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -24.651 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -539.135208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135208 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.352799 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -536.993606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993606 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -151.170506 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -522.398356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398356 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.006 local terms energy: -149.465218 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -494.335654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.335654 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.205 local terms energy: -140.857373 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -45.405 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -476.764795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.764795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.764795 (E_RNA) where: Base-Base interactions energy: -354.584 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.003 local terms energy: -124.384088 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -475.244402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.244402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.244402 (E_RNA) where: Base-Base interactions energy: -328.313 where: short stacking energy: -128.340 Base-Backbone interact. energy: -0.029 local terms energy: -146.902016 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -364.296003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.296003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.296003 (E_RNA) where: Base-Base interactions energy: -232.120 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.878 local terms energy: -131.297525 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -292.123672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.123672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.123672 (E_RNA) where: Base-Base interactions energy: -191.319 where: short stacking energy: -80.111 Base-Backbone interact. energy: 0.271 local terms energy: -101.580154 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -134.297967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.297967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.297967 (E_RNA) where: Base-Base interactions energy: -58.109 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.871 local terms energy: -75.318039 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -537.881745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.881745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.881745 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.128 local terms energy: -166.132491 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -47.541 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -539.418915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.418915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.418915 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.413 local terms energy: -164.058142 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -532.321128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.321128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321128 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.008 local terms energy: -157.941824 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -514.523928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523928 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.760 local terms energy: -156.759174 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -514.232483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232483 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.019 local terms energy: -139.435875 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -12.869 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: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -488.473552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473552 (E_RNA) where: Base-Base interactions energy: -336.697 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.297 local terms energy: -151.479257 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -442.970738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.970738 (E_RNA) where: Base-Base interactions energy: -314.514 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.167 local terms energy: -129.194392 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -367.522612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.522612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.522612 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -101.506 Base-Backbone interact. energy: 0.366 local terms energy: -120.359657 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -28.607 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: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -305.696139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.696139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.696139 (E_RNA) where: Base-Base interactions energy: -197.133 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.240 local terms energy: -109.217626 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -131.028334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.028334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.028334 (E_RNA) where: Base-Base interactions energy: -43.913 where: short stacking energy: -22.021 Base-Backbone interact. energy: -0.608 local terms energy: -86.507406 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: 1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -549.441913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441913 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.212 local terms energy: -167.437895 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -528.420230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420230 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.005 local terms energy: -149.320084 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -528.798994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.798994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798994 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.002 local terms energy: -150.386152 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -516.781084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.781084 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.014 local terms energy: -140.824382 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.224 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -512.834933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.834933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.834933 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.013 local terms energy: -144.951910 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.483 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -501.197662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.197662 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.001 local terms energy: -146.645494 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -44.121 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -450.331867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.331867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331867 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.151 local terms energy: -135.899423 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -360.206685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.206685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.206685 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.299 local terms energy: -120.286270 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -304.591330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.591330 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -84.212 Base-Backbone interact. energy: 2.070 local terms energy: -105.104500 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -142.205404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.205404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.205404 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.667 local terms energy: -89.947913 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -4.953 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: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -547.894139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894139 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.000 local terms energy: -159.413075 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -542.618096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.618096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618096 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.006 local terms energy: -161.838937 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -529.254451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254451 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.007 local terms energy: -156.985146 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -47.745 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -516.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618477 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.102 local terms energy: -143.081619 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.569 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -515.067750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.067750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.067750 (E_RNA) where: Base-Base interactions energy: -358.223 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.080 local terms energy: -157.610667 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -513.684373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684373 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.010 local terms energy: -149.856194 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -46.416 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: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -468.469557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469557 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.084 local terms energy: -131.983269 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -292.738119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.738119 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -81.994 Base-Backbone interact. energy: -0.358 local terms energy: -101.276718 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -351.803354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.803354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.803354 (E_RNA) where: Base-Base interactions energy: -218.742 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.226 local terms energy: -132.835242 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -24.794 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -128.844377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.844377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.844377 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -26.513 Base-Backbone interact. energy: 0.501 local terms energy: -85.295920 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -552.315349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315349 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.783 local terms energy: -163.127908 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -52.177 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -533.317389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.317389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.317389 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.010 local terms energy: -155.985790 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -519.592525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.592525 (E_RNA) where: Base-Base interactions energy: -363.540 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.002 local terms energy: -156.108746 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.210 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: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -518.873147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873147 (E_RNA) where: Base-Base interactions energy: -363.164 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.006 local terms energy: -155.702668 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -510.804805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.804805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.804805 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.063 local terms energy: -153.278500 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -500.011642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.011642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.011642 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.293 local terms energy: -137.992765 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.093 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -459.741627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.741627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.741627 (E_RNA) where: Base-Base interactions energy: -335.345 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.198 local terms energy: -124.198790 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -325.842006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.842006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.842006 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.885 local terms energy: -110.327078 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -25.295 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: 484 Temperature: 1.300000 Total energy: -323.208633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.208633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.208633 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -93.085 Base-Backbone interact. energy: -1.464 local terms energy: -103.473207 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -22.912 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -176.688988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.688988 (E_RNA) where: Base-Base interactions energy: -79.340 where: short stacking energy: -38.081 Base-Backbone interact. energy: 1.058 local terms energy: -98.406843 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -548.523924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.523924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523924 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.197 local terms energy: -163.683667 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.148 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -545.134353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134353 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.007 local terms energy: -159.699183 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -528.216691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216691 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.014 local terms energy: -157.561697 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.452 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: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -497.979434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.979434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.979434 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.128 local terms energy: -152.308172 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -46.771 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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -508.765231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.765231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765231 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.001 local terms energy: -141.315142 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -476.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.015093 (E_RNA) where: Base-Base interactions energy: -350.168 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.091 local terms energy: -127.210316 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -494.786318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.786318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786318 (E_RNA) where: Base-Base interactions energy: -357.383 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.016 local terms energy: -137.387556 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -44.057 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -342.510684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.510684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.510684 (E_RNA) where: Base-Base interactions energy: -230.196 where: short stacking energy: -86.415 Base-Backbone interact. energy: -0.090 local terms energy: -112.224484 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -299.902676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.902676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.902676 (E_RNA) where: Base-Base interactions energy: -192.814 where: short stacking energy: -74.759 Base-Backbone interact. energy: -0.303 local terms energy: -107.138487 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -149.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.098633 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -35.502 Base-Backbone interact. energy: -0.556 local terms energy: -80.739244 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -0.923 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -554.717981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717981 (E_RNA) where: Base-Base interactions energy: -393.707 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.003 local terms energy: -161.008119 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.549 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: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -545.029915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.029915 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.003 local terms energy: -157.332128 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -51.697 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -525.167049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167049 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -152.724 Base-Backbone interact. energy: 0.237 local terms energy: -149.294996 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.099 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: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -516.567621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.567621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.567621 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.013 local terms energy: -145.641494 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.592 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -502.998133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.998133 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.447 local terms energy: -140.551127 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -495.307023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307023 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -134.289 Base-Backbone interact. energy: -1.041 local terms energy: -144.918482 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -492.686289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.686289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686289 (E_RNA) where: Base-Base interactions energy: -346.037 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.139 local terms energy: -146.510143 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -42.892 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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -331.441086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.441086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.441086 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.667 local terms energy: -113.207336 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -257.791693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.791693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.791693 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -71.111 Base-Backbone interact. energy: 1.006 local terms energy: -101.996278 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -124.134298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.134298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.134298 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -22.978 Base-Backbone interact. energy: -0.434 local terms energy: -94.359576 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -536.263537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.263537 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.007 local terms energy: -163.074473 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -44.475 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: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -545.508393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508393 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -159.061 Base-Backbone interact. energy: 0.191 local terms energy: -163.314571 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -535.081870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.081870 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.576 local terms energy: -160.355306 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.822 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -523.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755348 (E_RNA) where: Base-Base interactions energy: -370.906 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.270 local terms energy: -152.578862 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.171 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -504.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.422923 (E_RNA) where: Base-Base interactions energy: -355.268 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.186 local terms energy: -148.968477 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -42.796 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -498.578875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578875 (E_RNA) where: Base-Base interactions energy: -346.473 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.002 local terms energy: -152.104219 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -494.069461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069461 (E_RNA) where: Base-Base interactions energy: -348.657 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.037 local terms energy: -145.375190 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -332.100855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.100855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100855 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -83.598 Base-Backbone interact. energy: -1.570 local terms energy: -113.940016 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -258.625622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625622 (E_RNA) where: Base-Base interactions energy: -168.402 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.257 local terms energy: -89.966434 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -126.596808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.596808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.596808 (E_RNA) where: Base-Base interactions energy: -49.550 where: short stacking energy: -23.644 Base-Backbone interact. energy: -0.330 local terms energy: -76.717079 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: 11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -550.901923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901923 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.424187 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -536.166041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.166041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.166041 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -155.040 Base-Backbone interact. energy: 1.533 local terms energy: -158.666079 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.032 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: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -514.215193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.215193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215193 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.615 local terms energy: -141.994290 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -17.892 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: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -518.808546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.808546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.808546 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.002 local terms energy: -156.007936 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.022 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: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -520.815010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.815010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.815010 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.004 local terms energy: -151.679371 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -50.837 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: 488 Temperature: 1.150000 Total energy: -487.335650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.335650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335650 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -126.138 Base-Backbone interact. energy: -0.007 local terms energy: -146.905747 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -43.695 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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -482.813795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.813795 (E_RNA) where: Base-Base interactions energy: -347.887 where: short stacking energy: -133.798 Base-Backbone interact. energy: 1.387 local terms energy: -136.314567 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -42.263 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -264.239406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.239406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.239406 (E_RNA) where: Base-Base interactions energy: -162.625 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.233 local terms energy: -101.381732 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -270.177722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.177722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.177722 (E_RNA) where: Base-Base interactions energy: -163.190 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.273 local terms energy: -106.714959 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -120.212773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.212773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.212773 (E_RNA) where: Base-Base interactions energy: -33.516 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.807 local terms energy: -85.890324 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -0.810 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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -546.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967074 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.003 local terms energy: -168.887077 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -523.754247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.754247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754247 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.002 local terms energy: -157.304010 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.918 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: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -539.584486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584486 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.140 local terms energy: -150.271190 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -512.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202879 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.002 local terms energy: -149.909833 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -43.184 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -504.931369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931369 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.003 local terms energy: -149.355868 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -476.343306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.343306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.343306 (E_RNA) where: Base-Base interactions energy: -339.088 where: short stacking energy: -140.220 Base-Backbone interact. energy: 1.612 local terms energy: -139.805102 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -494.528779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.528779 (E_RNA) where: Base-Base interactions energy: -353.205 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.022 local terms energy: -141.301578 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.804 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -279.001105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.001105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.001105 (E_RNA) where: Base-Base interactions energy: -178.992 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.073 local terms energy: -99.935688 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -257.630740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.630740 (E_RNA) where: Base-Base interactions energy: -159.998 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.518 local terms energy: -97.114764 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -124.174478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.174478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.174478 (E_RNA) where: Base-Base interactions energy: -50.748 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.573 local terms energy: -73.393446 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -536.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417728 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.002 local terms energy: -162.328413 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -544.208732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.208732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.208732 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.688971 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -47.772 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -526.251658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.251658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.251658 (E_RNA) where: Base-Base interactions energy: -370.064 where: short stacking energy: -148.505 Base-Backbone interact. energy: 1.171 local terms energy: -157.532397 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -21.715 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: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -513.403201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.403201 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.011 local terms energy: -138.243612 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -47.669 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -504.441797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.441797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441797 (E_RNA) where: Base-Base interactions energy: -361.873 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.007 local terms energy: -142.561900 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.780 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -490.965670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965670 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.072 local terms energy: -145.628834 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -505.884372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884372 (E_RNA) where: Base-Base interactions energy: -356.743 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.002 local terms energy: -150.637041 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.605 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: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -288.187123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.187123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.187123 (E_RNA) where: Base-Base interactions energy: -172.122 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.993 local terms energy: -115.071306 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -18.005 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -257.929661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.929661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.929661 (E_RNA) where: Base-Base interactions energy: -171.887 where: short stacking energy: -64.834 Base-Backbone interact. energy: 1.540 local terms energy: -87.582065 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -129.428440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.428440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.428440 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -22.305 Base-Backbone interact. energy: -0.799 local terms energy: -89.815696 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -539.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.522406 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.089 local terms energy: -165.192014 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -535.861346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.861346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.861346 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.008 local terms energy: -153.531545 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.132 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: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -525.062977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.062977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.062977 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.009 local terms energy: -153.226968 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -532.017929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.017929 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.001 local terms energy: -157.099396 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -513.614379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.614379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.614379 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.006 local terms energy: -148.068258 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -45.398 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -489.459016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.459016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459016 (E_RNA) where: Base-Base interactions energy: -344.888 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.081 local terms energy: -144.785764 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -488.407326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.407326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407326 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.134 local terms energy: -137.797884 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -283.336989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.336989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.336989 (E_RNA) where: Base-Base interactions energy: -176.601 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.894 local terms energy: -105.841237 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -262.105695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.105695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.105695 (E_RNA) where: Base-Base interactions energy: -151.736 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.357 local terms energy: -110.012194 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -119.653024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.653024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.653024 (E_RNA) where: Base-Base interactions energy: -35.556 where: short stacking energy: -31.745 Base-Backbone interact. energy: 0.665 local terms energy: -84.761653 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: 0.560 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -543.569773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569773 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.125 local terms energy: -161.090246 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -532.625164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.625164 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.177 local terms energy: -154.347682 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -528.447284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447284 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -149.917 Base-Backbone interact. energy: 0.701 local terms energy: -163.238365 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -519.774240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.774240 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.060 local terms energy: -155.442969 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -26.191 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: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -503.472569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.472569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472569 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.002 local terms energy: -143.534130 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -495.639729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.639729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.639729 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.084 local terms energy: -143.469508 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -39.442 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -479.189305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.189305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.189305 (E_RNA) where: Base-Base interactions energy: -334.132 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.287 local terms energy: -145.021221 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.756 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: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -250.975060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.975060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.975060 (E_RNA) where: Base-Base interactions energy: -149.280 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.596 local terms energy: -101.098517 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -288.620526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.620526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.620526 (E_RNA) where: Base-Base interactions energy: -189.061 where: short stacking energy: -82.909 Base-Backbone interact. energy: 1.725 local terms energy: -101.284167 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -131.408561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.408561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.408561 (E_RNA) where: Base-Base interactions energy: -45.873 where: short stacking energy: -42.263 Base-Backbone interact. energy: 1.047 local terms energy: -86.582886 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -3.298 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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -530.474730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474730 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.292 local terms energy: -156.871005 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -537.127866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127866 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.059 local terms energy: -163.712166 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.199 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -524.780047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780047 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.001 local terms energy: -151.905096 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.603 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: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -510.111111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111111 (E_RNA) where: Base-Base interactions energy: -368.144 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.013 local terms energy: -141.954119 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.622 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: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -498.834425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834425 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.000 local terms energy: -139.755279 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -492.215172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.215172 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.096 local terms energy: -148.078567 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -479.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804245 (E_RNA) where: Base-Base interactions energy: -344.682 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.643 local terms energy: -134.478750 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -42.136 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -267.728929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.728929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.728929 (E_RNA) where: Base-Base interactions energy: -154.713 where: short stacking energy: -78.728 Base-Backbone interact. energy: 1.064 local terms energy: -114.079484 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -12.476 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -286.898634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.898634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.898634 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -77.458 Base-Backbone interact. energy: -1.040 local terms energy: -99.779293 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -16.178 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -116.052192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.052192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.052192 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -34.638 Base-Backbone interact. energy: -0.708 local terms energy: -79.148927 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 2.466 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -548.180069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180069 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.291 local terms energy: -163.565184 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -528.247637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.247637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.247637 (E_RNA) where: Base-Base interactions energy: -367.039 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.320 local terms energy: -160.889151 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.086 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -520.240257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.240257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.240257 (E_RNA) where: Base-Base interactions energy: -374.602 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.008 local terms energy: -146.026490 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -21.521 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: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -519.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.178788 (E_RNA) where: Base-Base interactions energy: -365.200 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.002 local terms energy: -153.976264 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.655 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -507.846835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.846835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.846835 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.172 local terms energy: -146.864275 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -45.491 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -488.786240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.786240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786240 (E_RNA) where: Base-Base interactions energy: -349.463 where: short stacking energy: -140.800 Base-Backbone interact. energy: 0.692 local terms energy: -140.014940 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -20.333 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -498.091928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.091928 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.002 local terms energy: -144.193173 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -26.667 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: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -263.177668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.177668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.177668 (E_RNA) where: Base-Base interactions energy: -175.464 where: short stacking energy: -82.390 Base-Backbone interact. energy: 1.309 local terms energy: -89.022621 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -267.183042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.183042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.183042 (E_RNA) where: Base-Base interactions energy: -155.364 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.667 local terms energy: -111.151978 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -13.117 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -145.115702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.115702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.115702 (E_RNA) where: Base-Base interactions energy: -63.475 where: short stacking energy: -47.811 Base-Backbone interact. energy: 0.849 local terms energy: -82.489368 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -539.977041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.977041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.977041 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.003 local terms energy: -152.652883 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -528.889742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.889742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889742 (E_RNA) where: Base-Base interactions energy: -371.456 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.042 local terms energy: -157.391689 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.830 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: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -527.791572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.791572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.791572 (E_RNA) where: Base-Base interactions energy: -376.775 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.045 local terms energy: -150.971273 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -518.440509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.440509 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.190 local terms energy: -149.706709 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -514.761674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761674 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.014 local terms energy: -144.516457 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -503.188816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.188816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.188816 (E_RNA) where: Base-Base interactions energy: -363.144 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.014 local terms energy: -140.261811 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -480.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.031853 (E_RNA) where: Base-Base interactions energy: -350.559 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.127 local terms energy: -134.041892 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -274.455132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.455132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.455132 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -87.786 Base-Backbone interact. energy: -0.095 local terms energy: -99.913980 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -228.337647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.337647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.337647 (E_RNA) where: Base-Base interactions energy: -127.575 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.275 local terms energy: -101.420054 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -162.334208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.334208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.334208 (E_RNA) where: Base-Base interactions energy: -75.188 where: short stacking energy: -35.184 Base-Backbone interact. energy: -0.445 local terms energy: -88.528490 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -551.281263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281263 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.197188 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.167 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -540.558215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.558215 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.019 local terms energy: -158.405122 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -531.880829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.880829 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.242 local terms energy: -159.568956 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.591 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -529.887123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.887123 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.004 local terms energy: -149.960422 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -518.955627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.955627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.955627 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.000 local terms energy: -158.378129 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -513.800277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800277 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.066 local terms energy: -148.003537 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -486.947260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.947260 (E_RNA) where: Base-Base interactions energy: -352.283 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.639 local terms energy: -134.025085 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -291.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.931226 (E_RNA) where: Base-Base interactions energy: -197.490 where: short stacking energy: -77.453 Base-Backbone interact. energy: -1.641 local terms energy: -92.800849 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -247.540845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.540845 (E_RNA) where: Base-Base interactions energy: -144.124 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.571 local terms energy: -102.909637 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -150.631764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.631764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.631764 (E_RNA) where: Base-Base interactions energy: -60.371 where: short stacking energy: -39.228 Base-Backbone interact. energy: -1.194 local terms energy: -89.066339 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: 7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -554.883927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883927 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.006 local terms energy: -165.718778 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.362 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -529.805445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805445 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.002 local terms energy: -151.183546 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -521.086934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.086934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.086934 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.001 local terms energy: -149.221743 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.017 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: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -519.360867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360867 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.006 local terms energy: -158.873071 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.505 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -512.950963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.950963 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.051 local terms energy: -145.028011 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -455.712921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.712921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.712921 (E_RNA) where: Base-Base interactions energy: -320.043 where: short stacking energy: -122.155 Base-Backbone interact. energy: 0.535 local terms energy: -136.204334 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -37.640 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: 497 Temperature: 1.200000 Total energy: -493.941236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.941236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941236 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.047 local terms energy: -144.329438 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -317.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080543 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -81.180 Base-Backbone interact. energy: 0.246 local terms energy: -115.914207 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -16.579 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: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -242.585023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.585023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.585023 (E_RNA) where: Base-Base interactions energy: -146.787 where: short stacking energy: -66.025 Base-Backbone interact. energy: -0.552 local terms energy: -95.246045 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -3.471 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: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -130.936209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.936209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.936209 (E_RNA) where: Base-Base interactions energy: -65.360 where: short stacking energy: -35.163 Base-Backbone interact. energy: -1.502 local terms energy: -64.074204 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: 3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE